N-(2,3-dimethylphenyl)-N'-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanediamide

• ChemBase编号: 714914
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)CC(=O)Nc2c(c(ccc2)C)C)ccc1
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H20N6O2/c1-12-5-3-8-16(13(12)2)21-18(27)10-17(26)20-11-14-6-4-7-15(9-14)19-22-24-25-23-19/h3-9H,10-11H2,1-2H3,(H,20,26)(H,21,27)(H,22,23,24,25)
• InChIKey: NDIDIHMXXWADOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-N'-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanediamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-N'-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-[3-(1H-tetrazol-5-yl)benzyl]malonamide

理论计算性质

JChem

• Acid pKa: 4.2918215
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4620525
• LogD (pH = 7.4): 0.9533419
• Log P: 2.551794
• 摩尔折射率: 116.0412 cm^3
• 极化性: 38.561024 Å^3
• 极化表面积: 112.66 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: 5
• 质子供体: 3
• Log P: 1.24
• LOG S: -2.92
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 6