N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

• ChemBase编号: 725261
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1cc2[nH]c3c(c2cc1)CCCC3
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c1c2CCCC1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H25N5O/c27-21(23-12-15-11-16-13-22-8-3-9-26(16)25-15)14-6-7-18-17-4-1-2-5-19(17)24-20(18)10-14/h6-7,10-11,22,24H,1-5,8-9,12-13H2,(H,23,27)
• InChIKey: RSMZIJGFTJYONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
• 别名: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.59
• 极化表面积: 74.74 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.75711
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.92229927
• LogD (pH = 7.4): 0.70620024
• Log P: 1.9632618
• 摩尔折射率: 117.649 cm^3
• 极化性: 41.170944 Å^3
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 3