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

• ChemBase编号: 401961
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c2ncc(C(=O)N(Cc3c(C)cccc3)CCCC)cc2)cnnc1
• Canonical SMILES: CCCCN(C(=O)c1ccc(nc1)n1cnnc1)Cc1ccccc1C
• InChI: InChI=1S/C20H23N5O/c1-3-4-11-24(13-18-8-6-5-7-16(18)2)20(26)17-9-10-19(21-12-17)25-14-22-23-15-25/h5-10,12,14-15H,3-4,11,13H2,1-2H3
• InChIKey: XIILSDGOOBNUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-methylphenyl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-butyl-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-butyl-N-(2-methylbenzyl)-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): 3.0121217
• LogD (pH = 7.4): 3.0125246
• Log P: 3.0125296
• 摩尔折射率: 114.7784 cm^3
• 极化性: 38.363136 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.71
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7