N'-(2-methylphenyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}propanediamide

• ChemBase编号: 423389
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(n[nH]c1CCNC(=O)CC(=O)Nc1c(C)cccc1)c1cnccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-13-5-2-3-7-15(13)22-18(27)11-17(26)21-10-8-16-23-19(25-24-16)14-6-4-9-20-12-14/h2-7,9,12H,8,10-11H2,1H3,(H,21,26)(H,22,27)(H,23,24,25)
• InChIKey: GVZYRFQPJZHYOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.985353
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9400114
• LogD (pH = 7.4): 1.8509673
• Log P: 1.948201
• 摩尔折射率: 113.7799 cm^3
• 极化性: 38.613052 Å^3
• 极化表面积: 112.66 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: 5
• 质子供体: 3
• Log P: 0.23
• LOG S: -3.37
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 7