1-methyl-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine-2-carboxylic acid

• ChemBase编号: 421802
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: C(=O)(N1CC(N(CC1)C)C(=O)O)c1c(n2ncnc2)cccc1
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C15H17N5O3/c1-18-6-7-19(8-13(18)15(22)23)14(21)11-4-2-3-5-12(11)20-10-16-9-17-20/h2-5,9-10,13H,6-8H2,1H3,(H,22,23)
• InChIKey: GFNTXXMSQRYAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[2-(1,2,4-triazol-1-yl)benzoyl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.6512605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.500771
• LogD (pH = 7.4): -2.6796753
• Log P: -2.499094
• 摩尔折射率: 84.3456 cm^3
• 极化性: 31.763912 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.83
• LOG S: -4.17
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3