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

• ChemBase编号: 500591
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c2nc(C(=O)N(Cc3c(C)cccc3)C(COC)C)ccc2)cnnc1
• Canonical SMILES: COCC(N(C(=O)c1cccc(n1)n1cnnc1)Cc1ccccc1C)C
• InChI: InChI=1S/C20H23N5O2/c1-15-7-4-5-8-17(15)11-25(16(2)12-27-3)20(26)18-9-6-10-19(23-18)24-13-21-22-14-24/h4-10,13-14,16H,11-12H2,1-3H3
• InChIKey: DKBLQEOVWFIVQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4439788
• LogD (pH = 7.4): 2.4440792
• Log P: 2.4440806
• 摩尔折射率: 115.9951 cm^3
• 极化性: 39.067444 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.95
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7