N-{[4-(aminomethyl)phenyl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 373425
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1(c(nnc1)CCC(=O)NCc1ccc(cc1)CN)C
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)CCc1nncn1C
• InChI: InChI=1S/C14H19N5O/c1-19-10-17-18-13(19)6-7-14(20)16-9-12-4-2-11(8-15)3-5-12/h2-5,10H,6-9,15H2,1H3,(H,16,20)
• InChIKey: NVTNOZLBTLBYKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.386196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.655055
• LogD (pH = 7.4): -2.714775
• Log P: -0.66709733
• 摩尔折射率: 79.2646 cm^3
• 极化性: 29.554605 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.91
• LOG S: -1.73
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6