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

• ChemBase编号: 676686
• 分子式: C18H15ClFN5O
• 平均质量: 371.7960032
• 单一同位素质量: 371.09491603
• SMILES: n1(c2ncc(C(=O)N(Cc3c(F)cccc3Cl)C3CC3)cc2)cnnc1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H15ClFN5O/c19-15-2-1-3-16(20)14(15)9-25(13-5-6-13)18(26)12-4-7-17(21-8-12)24-10-22-23-11-24/h1-4,7-8,10-11,13H,5-6,9H2
• InChIKey: RKTFUHKLULDIMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3871136
• LogD (pH = 7.4): 2.3875153
• Log P: 2.3875206
• 摩尔折射率: 108.096 cm^3
• 极化性: 35.655205 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.53
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5