1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase编号: 488366
• 分子式: C16H20FN7O2
• 平均质量: 361.3741032
• 单一同位素质量: 361.16625114
• SMILES: n1c([nH]nc1CCC(=O)N1C(C(=O)Nc2ccc(F)cc2)CNCC1)N
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C1CNCCN1C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H20FN7O2/c17-10-1-3-11(4-2-10)20-15(26)12-9-19-7-8-24(12)14(25)6-5-13-21-16(18)23-22-13/h1-4,12,19H,5-9H2,(H,20,26)(H3,18,21,22,23)
• InChIKey: SUKUVHKCCNENMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• 别名: 1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-N-(4-fluorophenyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.472217
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.3199284
• LogD (pH = 7.4): 0.084272854
• Log P: 0.11212151
• 摩尔折射率: 95.3055 cm^3
• 极化性: 34.70596 Å^3
• 极化表面积: 129.03 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: 5
• 质子供体: 4
• Log P: -0.21
• LOG S: -2.97
• 极化表面积: 129.03 Å^2
• 可自由旋转的化学键: 5