N'-(4-methylphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanediamide

• ChemBase编号: 492108
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(ncnc1)c1c(CNC(=O)CC(=O)Nc2ccc(cc2)C)cccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C19H19N5O2/c1-14-6-8-16(9-7-14)23-19(26)10-18(25)21-11-15-4-2-3-5-17(15)24-13-20-12-22-24/h2-9,12-13H,10-11H2,1H3,(H,21,25)(H,23,26)
• InChIKey: MSLLXFNQRKTDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(4-methylphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanediamide
• IUPAC传统名: N'-(4-methylphenyl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}propanediamide
• 别名: N-(4-methylphenyl)-N'-[2-(1H-1,2,4-triazol-1-yl)benzyl]malonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.58

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.200931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1570141
• LogD (pH = 7.4): 2.1571095
• Log P: 2.1571114
• 摩尔折射率: 101.1736 cm^3
• 极化性: 37.64832 Å^3
• 极化表面积: 88.91 Å^2