N-(3-benzyl-1H-1,2,4-triazol-5-yl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 613651
• 分子式: C20H24N8O
• 平均质量: 392.45756
• 单一同位素质量: 392.20730743
• SMILES: n1c(NC(=O)N2CCN(c3nc(cc(n3)C)C)CC2)[nH]nc1Cc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cc(n1)C)Nc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H24N8O/c1-14-12-15(2)22-19(21-14)27-8-10-28(11-9-27)20(29)24-18-23-17(25-26-18)13-16-6-4-3-5-7-16/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,25,26,29)
• InChIKey: QGTNOKIHAKCKQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-benzyl-2H-1,2,4-triazol-3-yl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide
• 别名: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5785704
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9379268
• LogD (pH = 7.4): 2.8379796
• Log P: 3.0527923
• 摩尔折射率: 113.4141 cm^3
• 极化性: 40.92144 Å^3
• 极化表面积: 102.93 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.61
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 4