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

• ChemBase编号: 339273
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 6-chloro-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 6-chloro-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}indole-2-carboxamide
• 别名: 6-chloro-1-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.699137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3909247
• LogD (pH = 7.4): 0.23757508
• Log P: 1.4946358
• 摩尔折射率: 109.7143 cm^3
• 极化性: 38.317593 Å^3
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.64
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 3