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

• ChemBase编号: 591915
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: n1(c(nnc1CO)C1CCN(c2c(C(=O)O)cncn2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)c1ncncc1C(=O)O
• InChI: InChI=1S/C14H18N6O3/c1-19-11(7-21)17-18-12(19)9-2-4-20(5-3-9)13-10(14(22)23)6-15-8-16-13/h6,8-9,21H,2-5,7H2,1H3,(H,22,23)
• InChIKey: HKQZRAFYUDRRNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• 别名: 4-{4-[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: 2.6647232
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.153878
• LogD (pH = 7.4): -3.6691327
• Log P: -1.8500121
• 摩尔折射率: 85.1681 cm^3
• 极化性: 30.302067 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: -0.84
• LOG S: -2.27
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 4