2-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide

• ChemBase编号: 817281
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)NCc1n2c(nn1)CCC2)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C20H19N5O2/c1-12(19(26)21-11-17-23-22-16-9-4-10-24(16)17)25-15-8-3-6-13-5-2-7-14(18(13)15)20(25)27/h2-3,5-8,12H,4,9-11H2,1H3,(H,21,26)
• InChIKey: GZKGXDORTLHNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• IUPAC传统名: 2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.740854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7009963
• LogD (pH = 7.4): 0.7013638
• Log P: 0.7013703
• 摩尔折射率: 101.7403 cm^3
• 极化性: 38.857613 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -4.24
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4