2-[3-(1-phenylcyclopropyl)-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 856694
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(n(nc1C1(CC1)c1ccccc1)CC(=O)O)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1c1nc(nn1CC(=O)O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-2-6-16-15(11-21-13-22-16)18-23-19(24-25(18)12-17(26)27)20(9-10-20)14-7-4-3-5-8-14/h3-5,7-8,11,13H,2,6,9-10,12H2,1H3,(H,26,27)
• InChIKey: ZFRAHBURKOULTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-phenylcyclopropyl)-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(1-phenylcyclopropyl)-5-(4-propylpyrimidin-5-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-(1-phenylcyclopropyl)-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.6907985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6683465
• LogD (pH = 7.4): 0.13454828
• Log P: 3.4816642
• 摩尔折射率: 132.9194 cm^3
• 极化性: 38.6925 Å^3
• 极化表面积: 93.79 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: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.98
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 7