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

• ChemBase编号: 449685
• 分子式: C15H12ClFN2O
• 平均质量: 290.7199832
• 单一同位素质量: 290.06221891
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)c1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C15H12ClFN2O/c16-12-7-9(17)4-5-10(12)14-11(15(18)20)6-8-2-1-3-13(8)19-14/h4-7H,1-3H2,(H2,18,20)
• InChIKey: MYQJZJKIJGTNFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.419115
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2618515
• LogD (pH = 7.4): 3.2675643
• Log P: 3.2676375
• 摩尔折射率: 75.2223 cm^3
• 极化性: 29.40319 Å^3
• 极化表面积: 55.98 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: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.53
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2