1-cyclohexanecarbonyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyrrolidine-2-carboxamide

• ChemBase编号: 429211
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1N(C(=O)C2CCCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H28N4O2/c24-18(21-17-13-20-16-10-4-5-11-23(16)17)15-9-6-12-22(15)19(25)14-7-2-1-3-8-14/h13-15H,1-12H2,(H,21,24)
• InChIKey: SLWVSHIKKCKFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.333436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3771338
• LogD (pH = 7.4): 2.0202138
• Log P: 2.0497384
• 摩尔折射率: 96.1515 cm^3
• 极化性: 36.68939 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.29
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3