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4-chloro-1-methyl-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1H-indazole

ChemBase ID: 321725
Molecular Formular: C18H21ClN6
Molecular Mass: 356.85254
Monoisotopic Mass: 356.15162238
SMILES and InChIs

SMILES:
c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(c2ncccn2)CCC1
Canonical SMILES:
Clc1cccc2c1c(CN1CCCN(CC1)c1ncccn1)nn2C
InChI:
InChI=1S/C18H21ClN6/c1-23-16-6-2-5-14(19)17(16)15(22-23)13-24-9-4-10-25(12-11-24)18-20-7-3-8-21-18/h2-3,5-8H,4,9-13H2,1H3
InChIKey:
VPJVEKXVLJDVOB-UHFFFAOYSA-N

Cite this record

CBID:321725 http://www.chembase.cn/molecule-321725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-methyl-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1H-indazole
IUPAC Traditional name
4-chloro-1-methyl-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}indazole
Synonyms
4-chloro-1-methyl-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1H-indazole

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11188350 external link Add to cart
Data Source Data ID Price
ChemBridge
11188350 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.084187  LogD (pH = 7.4) 2.4528563 
Log P 2.6003723  Molar Refractivity 112.1387 cm3
Polarizability 39.066475 Å3 Polar Surface Area 50.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.14  LOG S -3.48 
Polar Surface Area 50.08 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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