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

• ChemBase编号: 476238
• 分子式: C16H13Cl2N5O
• 平均质量: 362.21332
• 单一同位素质量: 361.04971542
• SMILES: n1(c2nc(C(=O)NCc3c(cc(cc3C)Cl)Cl)ccc2)cnnc1
• Canonical SMILES: Clc1cc(C)c(c(c1)Cl)CNC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C16H13Cl2N5O/c1-10-5-11(17)6-13(18)12(10)7-19-16(24)14-3-2-4-15(22-14)23-8-20-21-9-23/h2-6,8-9H,7H2,1H3,(H,19,24)
• InChIKey: BGWGMOXSHXYRFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dichloro-6-methylphenyl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[(2,4-dichloro-6-methylphenyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-(2,4-dichloro-6-methylbenzyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.897304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0587924
• LogD (pH = 7.4): 3.058893
• Log P: 3.0588944
• 摩尔折射率: 105.2457 cm^3
• 极化性: 34.823147 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: 2.64
• LOG S: -4.1
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4