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

• ChemBase编号: 546900
• 分子式: C13H16ClN5O
• 平均质量: 293.75204
• 单一同位素质量: 293.10433784
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1cc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C13H16ClN5O/c14-9-4-12(16-6-9)13(20)17-7-10-5-11-8-15-2-1-3-19(11)18-10/h4-6,15-16H,1-3,7-8H2,(H,17,20)
• InChIKey: QGZOIAXPPMQFSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.157597
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.6334786
• LogD (pH = 7.4): -1.0049862
• Log P: 0.2520819
• 摩尔折射率: 88.4899 cm^3
• 极化性: 29.128859 Å^3
• 极化表面积: 74.74 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: 3
• Log P: 0.71
• LOG S: -1.95
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 3