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

• ChemBase编号: 716132
• 分子式: C18H17N7O3
• 平均质量: 379.37268
• 单一同位素质量: 379.13928744
• SMILES: N1(C(CN(c2ncccn2)CC1)C(=O)O)C(=O)c1ccc(n2cnnc2)cc1
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)c1ccc(cc1)n1cnnc1)c1ncccn1
• InChI: InChI=1S/C18H17N7O3/c26-16(13-2-4-14(5-3-13)24-11-21-22-12-24)25-9-8-23(10-15(25)17(27)28)18-19-6-1-7-20-18/h1-7,11-12,15H,8-10H2,(H,27,28)
• InChIKey: WHULBJFYFFZQLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8057687
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.0338373
• LogD (pH = 7.4): -3.1899176
• Log P: -0.4741747
• 摩尔折射率: 112.0832 cm^3
• 极化性: 37.378304 Å^3
• 极化表面积: 117.34 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: -0.11
• LOG S: -3.18
• 极化表面积: 117.34 Å^2
• 可自由旋转的化学键: 4