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2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,3-benzodiazole-5-carboxamide

ChemBase ID: 340601
Molecular Formular: C28H30N6O3
Molecular Mass: 498.5762
Monoisotopic Mass: 498.23793885
SMILES and InChIs

SMILES:
n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCc1cc(n3nccc3)ccc1)c2)C1CCC1)C
Canonical SMILES:
O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)NCc1cccc(c1)n1cccn1
InChI:
InChI=1S/C28H30N6O3/c1-33-25-22(31-26(33)19-7-3-8-19)15-20(16-23(25)32-28(36)24-10-4-13-37-24)27(35)29-17-18-6-2-9-21(14-18)34-12-5-11-30-34/h2,5-6,9,11-12,14-16,19,24H,3-4,7-8,10,13,17H2,1H3,(H,29,35)(H,32,36)
InChIKey:
KRGTXHZQGREGAJ-UHFFFAOYSA-N

Cite this record

CBID:340601 http://www.chembase.cn/molecule-340601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,3-benzodiazole-5-carboxamide
IUPAC Traditional name
2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,3-benzodiazole-5-carboxamide
Synonyms
2-cyclobutyl-1-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13900317 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.459542  H Acceptors
H Donor LogD (pH = 5.5) 3.2406743 
LogD (pH = 7.4) 3.3941307  Log P 3.3965602 
Molar Refractivity 141.8582 cm3 Polarizability 54.675945 Å3
Polar Surface Area 103.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.04  LOG S -7.74 
Polar Surface Area 103.07 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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