N-cyclopropyl-2-(2-fluoro-5-methoxyphenyl)pyridine-4-carboxamide

• ChemBase编号: 626670
• 分子式: C16H15FN2O2
• 平均质量: 286.3009032
• 单一同位素质量: 286.11175595
• SMILES: c1(c2cc(C(=O)NC3CC3)ccn2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nccc(c1)C(=O)NC1CC1)F
• InChI: InChI=1S/C16H15FN2O2/c1-21-12-4-5-14(17)13(9-12)15-8-10(6-7-18-15)16(20)19-11-2-3-11/h4-9,11H,2-3H2,1H3,(H,19,20)
• InChIKey: LJJFAFAYYKZYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(2-fluoro-5-methoxyphenyl)pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(2-fluoro-5-methoxyphenyl)pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-(2-fluoro-5-methoxyphenyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.466463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3134885
• LogD (pH = 7.4): 2.3135598
• Log P: 2.3135607
• 摩尔折射率: 76.5312 cm^3
• 极化性: 30.184067 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.18
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4