6-chloro-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-indole-2-carboxamide

• ChemBase ID: 339273
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H20ClN5O/c1-23-16-8-13(19)4-3-12(16)7-17(23)18(25)21-10-14-9-15-11-20-5-2-6-24(15)22-14/h3-4,7-9,20H,2,5-6,10-11H2,1H3,(H,21,25)
• InChIKey: YZMUKBWOOLXWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: 6-chloro-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}indole-2-carboxamide
• Synonyms: 6-chloro-1-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.699137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3909247
• LogD (pH = 7.4): 0.23757508
• Log P: 1.4946358
• Molar Refractivity: 109.7143 cm^3
• Polarizability: 38.317593 Å^3
• Polar Surface Area: 63.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -2.64
• Polar Surface Area: 63.88 Å^2
• Rotatable Bonds: 3