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4-chloro-3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1-methyl-1H-indazole

ChemBase ID: 321850
Molecular Formular: C16H18ClN5
Molecular Mass: 315.80062
Monoisotopic Mass: 315.12507328
SMILES and InChIs

SMILES:
c1(nn(c2c1c(Cl)ccc2)C)CN1Cc2n(cnc2)CCC1
Canonical SMILES:
Clc1cccc2c1c(CN1CCCn3c(C1)cnc3)nn2C
InChI:
InChI=1S/C16H18ClN5/c1-20-15-5-2-4-13(17)16(15)14(19-20)10-21-6-3-7-22-11-18-8-12(22)9-21/h2,4-5,8,11H,3,6-7,9-10H2,1H3
InChIKey:
HOSFCGZEKSDRCR-UHFFFAOYSA-N

Cite this record

CBID:321850 http://www.chembase.cn/molecule-321850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1-methyl-1H-indazole
IUPAC Traditional name
4-chloro-3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1-methylindazole
Synonyms
8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11205252 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)
H Acceptors H Donor
LogD (pH = 5.5) -0.01861783  LogD (pH = 7.4) 1.5447265 
Log P 1.6850122  Molar Refractivity 99.3524 cm3
Polarizability 34.60494 Å3 Polar Surface Area 38.88 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.47  LOG S -1.75 
Polar Surface Area 38.88 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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