7-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 411756
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc3c4c([nH]c3cc1)CCCC4)CC2)C(=O)N
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C20H21N5O2/c21-19(26)17-10-22-18-11-24(7-8-25(17)18)20(27)12-5-6-16-14(9-12)13-3-1-2-4-15(13)23-16/h5-6,9-10,23H,1-4,7-8,11H2,(H2,21,26)
• InChIKey: DBDPPMSGHQYLSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0597892
• LogD (pH = 7.4): 1.0879371
• Log P: 1.0883102
• 摩尔折射率: 102.308 cm^3
• 极化性: 38.884388 Å^3
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.66
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 2