1-methyl-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine-2-carboxylic acid

• ChemBase编号: 794457
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C15H17N5O3/c1-19-6-7-20(8-12(19)15(22)23)14(21)11-4-2-10(3-5-11)13-16-9-17-18-13/h2-5,9,12H,6-8H2,1H3,(H,22,23)(H,16,17,18)
• InChIKey: MJHRZGMQFQMNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0712054
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0730102
• LogD (pH = 7.4): -2.3073187
• Log P: -2.0700371
• 摩尔折射率: 95.0824 cm^3
• 极化性: 31.765036 Å^3
• 极化表面积: 102.42 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: 2
• Log P: -0.02
• LOG S: -4.86
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3