N-(2,3-dimethylphenyl)-N'-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}ethanediamide

• ChemBase编号: 742234
• 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)C(=O)Nc2c(c(ccc2)C)C)cccc1
• Canonical SMILES: O=C(C(=O)Nc1cccc(c1C)C)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C19H19N5O2/c1-13-6-5-8-16(14(13)2)23-19(26)18(25)21-10-15-7-3-4-9-17(15)24-12-20-11-22-24/h3-9,11-12H,10H2,1-2H3,(H,21,25)(H,23,26)
• InChIKey: GQSOXRZTMALQLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.305063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7378006
• LogD (pH = 7.4): 2.7378466
• Log P: 2.7378986
• 摩尔折射率: 101.6656 cm^3
• 极化性: 37.571472 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.68
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5