2-[4-(1H-pyrazol-1-yl)phenyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid

• ChemBase编号: 551245
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: c1(C(=O)N2CCN(C(C(=O)O)c3ccc(n4nccc4)cc3)CC2)nc[nH]n1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)n1cccn1)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H19N7O3/c26-17(16-19-12-20-22-16)24-10-8-23(9-11-24)15(18(27)28)13-2-4-14(5-3-13)25-7-1-6-21-25/h1-7,12,15H,8-11H2,(H,27,28)(H,19,20,22)
• InChIKey: SQAOZKQSIVMMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-pyrazol-1-yl)phenyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid
• IUPAC传统名: [4-(pyrazol-1-yl)phenyl][4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid
• 别名: [4-(1H-pyrazol-1-yl)phenyl][4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.5863475
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0766764
• LogD (pH = 7.4): -2.4176152
• Log P: -2.072153
• 摩尔折射率: 102.3065 cm^3
• 极化性: 38.18569 Å^3
• 极化表面积: 120.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.05
• LOG S: -5.32
• 极化表面积: 120.24 Å^2
• 可自由旋转的化学键: 5