4-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-5-carboxylic acid

• ChemBase编号: 391106
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: c1(n(c(nn1)CO)C)C1CN(c2c(C(=O)O)cncn2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)c1ncncc1C(=O)O
• InChI: InChI=1S/C14H18N6O3/c1-19-11(7-21)17-18-12(19)9-3-2-4-20(6-9)13-10(14(22)23)5-15-8-16-13/h5,8-9,21H,2-4,6-7H2,1H3,(H,22,23)
• InChIKey: LONNQWMJDQMEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• 别名: 4-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6329684
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.9986706
• LogD (pH = 7.4): -3.5157099
• Log P: -1.6906655
• 摩尔折射率: 85.0141 cm^3
• 极化性: 30.301764 Å^3
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.27
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 4