2-(4-methanesulfonylphenyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 377061
• 分子式: C16H16N2O3S
• 平均质量: 316.37484
• 单一同位素质量: 316.08816338
• SMILES: c1(c(nc2c(c1)CCC2)c1ccc(S(=O)(=O)C)cc1)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H16N2O3S/c1-22(20,21)12-7-5-10(6-8-12)15-13(16(17)19)9-11-3-2-4-14(11)18-15/h5-9H,2-4H2,1H3,(H2,17,19)
• InChIKey: LFXIPFFHKOZQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methanesulfonylphenyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-(4-methanesulfonylphenyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[4-(methylsulfonyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.450131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3473951
• LogD (pH = 7.4): 1.3610228
• Log P: 1.3611994
• 摩尔折射率: 84.2047 cm^3
• 极化性: 33.83341 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.18
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3