4-(2-fluorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

• ChemBase编号: 511962
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: n1c(NC(=O)N2CCN(c3c(F)cccc3)CC2)n[nH]c1c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)Nc1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C19H19FN6O/c20-15-8-4-5-9-16(15)25-10-12-26(13-11-25)19(27)22-18-21-17(23-24-18)14-6-2-1-3-7-14/h1-9H,10-13H2,(H2,21,22,23,24,27)
• InChIKey: CVRADBNULALCEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.4587178
• Log P: 3.526925
• 摩尔折射率: 114.0652 cm^3
• 极化性: 37.747486 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.156808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.525992

Provided by Chembridge

• Log P: 3.1
• LOG S: -4.52
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2