N-(5-methyl-4H-1,2,4-triazol-3-yl)-4-(4-phenylphenyl)piperazine-1-carboxamide

• ChemBase编号: 644619
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1([nH]c(nn1)C)NC(=O)N1CCN(c2ccc(cc2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)c1ccccc1)Nc1nnc([nH]1)C
• InChI: InChI=1S/C20H22N6O/c1-15-21-19(24-23-15)22-20(27)26-13-11-25(12-14-26)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H2,21,22,23,24,27)
• InChIKey: SQRSLOUFVHUESY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.78665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4356182
• LogD (pH = 7.4): 2.4228642
• Log P: 2.438621
• 摩尔折射率: 108.1609 cm^3
• 极化性: 40.5194 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.91
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3