1-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 519336
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nnn(c1)CC1CN(c2nc(nc(c2)CCC)C)CCC1)C(=O)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H24N6O2/c1-3-5-14-8-16(19-12(2)18-14)22-7-4-6-13(9-22)10-23-11-15(17(24)25)20-21-23/h8,11,13H,3-7,9-10H2,1-2H3,(H,24,25)
• InChIKey: CHTCYBRSJNHHCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.024566
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.37870145
• LogD (pH = 7.4): -0.20315649
• Log P: 0.39389035
• 摩尔折射率: 106.293 cm^3
• 极化性: 35.048615 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.18
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6