N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 620052
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(ncnn1C)C(NC(=O)CC(=O)Nc1c(C)cccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)CC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C18H25N5O2/c1-12(2)9-15(18-19-11-20-23(18)4)22-17(25)10-16(24)21-14-8-6-5-7-13(14)3/h5-8,11-12,15H,9-10H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: NNXYRUYUQGBXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N'-(2-methylphenyl)propanediamide
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.635064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3951528
• LogD (pH = 7.4): 2.395191
• Log P: 2.3951938
• 摩尔折射率: 109.2098 cm^3
• 极化性: 36.524307 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 1.31
• LOG S: -2.82
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7