2-[5-(2-cyclopropyl-4-methylpyrimidin-5-yl)-1-(2,3-dimethylphenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 722306
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n(nc(n1)CC(=O)N)c1c(c(ccc1)C)C)c1c(nc(nc1)C1CC1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cnc(nc1C)C1CC1)c1cccc(c1C)C
• InChI: InChI=1S/C20H22N6O/c1-11-5-4-6-16(12(11)2)26-20(24-18(25-26)9-17(21)27)15-10-22-19(14-7-8-14)23-13(15)3/h4-6,10,14H,7-9H2,1-3H3,(H2,21,27)
• InChIKey: ICGGKZLUQMKWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-cyclopropyl-4-methylpyrimidin-5-yl)-1-(2,3-dimethylphenyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(2-cyclopropyl-4-methylpyrimidin-5-yl)-1-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(2-cyclopropyl-4-methylpyrimidin-5-yl)-1-(2,3-dimethylphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.743262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4304404
• LogD (pH = 7.4): 3.4306266
• Log P: 3.4306288
• 摩尔折射率: 114.8479 cm^3
• 极化性: 39.908146 Å^3
• 极化表面积: 99.58 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 5