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N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

ChemBase ID: 340532
Molecular Formular: C26H24ClN5O2
Molecular Mass: 473.95406
Monoisotopic Mass: 473.16185271
SMILES and InChIs

SMILES:
n1(nc(cc1C)C)Cc1ccc(C(=O)NCC2Oc3c(c4ncccn4)cc(cc3C2)Cl)cc1
Canonical SMILES:
Clc1cc2CC(Oc2c(c1)c1ncccn1)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
InChI:
InChI=1S/C26H24ClN5O2/c1-16-10-17(2)32(31-16)15-18-4-6-19(7-5-18)26(33)30-14-22-12-20-11-21(27)13-23(24(20)34-22)25-28-8-3-9-29-25/h3-11,13,22H,12,14-15H2,1-2H3,(H,30,33)
InChIKey:
WWJNRCPAZNWZHN-UHFFFAOYSA-N

Cite this record

CBID:340532 http://www.chembase.cn/molecule-340532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
IUPAC Traditional name
N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
Synonyms
N-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13889310 external link Add to cart
Data Source Data ID Price
ChemBridge
13889310 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.0252075  H Acceptors
H Donor LogD (pH = 5.5) 4.089792 
LogD (pH = 7.4) 4.0925364  Log P 4.0925717 
Molar Refractivity 153.7025 cm3 Polarizability 50.26269 Å3
Polar Surface Area 81.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.87  LOG S -8.0 
Polar Surface Area 81.93 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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