2-{3-methyl-5-[3-(piperidine-1-carbonyl)pyrazin-2-yl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 348220
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c1(n(nc(n1)C)CC(=O)O)c1c(C(=O)N2CCCCC2)nccn1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1nccnc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C15H18N6O3/c1-10-18-14(21(19-10)9-11(22)23)12-13(17-6-5-16-12)15(24)20-7-3-2-4-8-20/h5-6H,2-4,7-9H2,1H3,(H,22,23)
• InChIKey: ZDKDRBTUFBCVGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-5-[3-(piperidine-1-carbonyl)pyrazin-2-yl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-methyl-5-[3-(piperidine-1-carbonyl)pyrazin-2-yl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-methyl-5-[3-(piperidin-1-ylcarbonyl)pyrazin-2-yl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.218969
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1486697
• LogD (pH = 7.4): -3.3776455
• Log P: 0.114046864
• 摩尔折射率: 105.9021 cm^3
• 极化性: 32.133465 Å^3
• 极化表面积: 114.1 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: 1
• Log P: -0.59
• LOG S: -2.42
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 4