N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 824747
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)CNCCC2)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-24(21(27)20-13-19-14-22-9-6-12-26(19)23-20)15-17-7-2-3-8-18(17)16-25-10-4-5-11-25/h2-3,7-8,13,22H,4-6,9-12,14-16H2,1H3
• InChIKey: KQDROZSFAALDRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.306578
• LogD (pH = 7.4): -1.0023746
• Log P: 1.5234008
• 摩尔折射率: 120.1794 cm^3
• 极化性: 41.33506 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.91
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5