N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-(4-methylphenyl)piperazine-1-carboxamide

• ChemBase编号: 632305
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N2CCN(c3ccc(cc3)C)CC2)cc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)Nc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C20H23N7O/c1-15-3-9-18(10-4-15)26-11-13-27(14-12-26)20(28)21-17-7-5-16(6-8-17)19-22-24-25(2)23-19/h3-10H,11-14H2,1-2H3,(H,21,28)
• InChIKey: ATQARNRJPQLVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-(4-methylphenyl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-4-(4-methylphenyl)piperazine-1-carboxamide
• 别名: 4-(4-methylphenyl)-N-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.723624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0329013
• LogD (pH = 7.4): 4.0422873
• Log P: 4.0424104
• 摩尔折射率: 133.5591 cm^3
• 极化性: 40.72962 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.81
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3