2-methyl-N-{[4-(1-methyl-1H-1,2,4-triazol-5-yl)phenyl]methyl}propanamide

• ChemBase编号: 672212
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(ncnn1C)c1ccc(CNC(=O)C(C)C)cc1
• Canonical SMILES: O=C(C(C)C)NCc1ccc(cc1)c1ncnn1C
• InChI: InChI=1S/C14H18N4O/c1-10(2)14(19)15-8-11-4-6-12(7-5-11)13-16-9-17-18(13)3/h4-7,9-10H,8H2,1-3H3,(H,15,19)
• InChIKey: GWVIHQKELFJTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(1-methyl-1H-1,2,4-triazol-5-yl)phenyl]methyl}propanamide
• IUPAC传统名: 2-methyl-N-{[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]methyl}propanamide
• 别名: 2-methyl-N-[4-(1-methyl-1H-1,2,4-triazol-5-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.460546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9273995
• LogD (pH = 7.4): 1.9274925
• Log P: 1.9274937
• 摩尔折射率: 96.3557 cm^3
• 极化性: 28.69142 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.92
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4