4-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazol-4-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 696024
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(n2c(nn1)CCC2)Cn1nnc(c2c3c4n(c(=O)c2)CCCc4ccc3)c1
• Canonical SMILES: O=c1cc(c2nnn(c2)Cc2nnc3n2CCC3)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C20H19N7O/c28-19-10-15(14-6-1-4-13-5-2-9-27(19)20(13)14)16-11-25(24-21-16)12-18-23-22-17-7-3-8-26(17)18/h1,4,6,10-11H,2-3,5,7-9,12H2
• InChIKey: KIXKGAKULPAACG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazol-4-yl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3-triazol-4-yl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1H-1,2,3-triazol-4-yl]-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1032473
• LogD (pH = 7.4): 1.1041489
• Log P: 1.1041603
• 摩尔折射率: 126.0901 cm^3
• 极化性: 38.416172 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.93
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 3