N-[(2-fluorophenyl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 824877
• 分子式: C15H12FN5O
• 平均质量: 297.2870832
• 单一同位素质量: 297.10258825
• SMILES: n1(c2ncc(C(=O)NCc3c(F)cccc3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCc1ccccc1F
• InChI: InChI=1S/C15H12FN5O/c16-13-4-2-1-3-11(13)7-18-15(22)12-5-6-14(17-8-12)21-9-19-20-10-21/h1-6,8-10H,7H2,(H,18,22)
• InChIKey: LHTWYSXLKHBZAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-(2-fluorobenzyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.287436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0938184
• LogD (pH = 7.4): 1.0942298
• Log P: 1.0942352
• 摩尔折射率: 91.1833 cm^3
• 极化性: 28.949087 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.44
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4