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

• ChemBase编号: 742370
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1Cc2n(c(cn2)C(=O)N)CC1)cccc3
• Canonical SMILES: NC(=O)c1cnc2n1CCN(C2)C(=O)C1CCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C20H21N5O2/c21-19(26)16-10-22-17-11-24(8-9-25(16)17)20(27)14-6-3-5-13-12-4-1-2-7-15(12)23-18(13)14/h1-2,4,7,10,14,23H,3,5-6,8-9,11H2,(H2,21,26)
• InChIKey: BWHKHBCXSQYJGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.78084224
• LogD (pH = 7.4): 0.8090059
• Log P: 0.8093793
• 摩尔折射率: 101.1377 cm^3
• 极化性: 39.17623 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: 2.42
• LOG S: -3.91
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 2