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

• ChemBase编号: 396887
• 分子式: C14H19N7O3S
• 平均质量: 365.41076
• 单一同位素质量: 365.1270085
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2ccc(n3nnnc3C)cc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C14H19N7O3S/c1-11-16-17-18-21(11)13-5-3-12(4-6-13)15-14(22)19-7-9-20(10-8-19)25(2,23)24/h3-6H,7-10H2,1-2H3,(H,15,22)
• InChIKey: YLSLQSGBHBGPSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.36818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9456957
• LogD (pH = 7.4): -0.94569546
• Log P: -0.9456954
• 摩尔折射率: 94.689 cm^3
• 极化性: 35.495033 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.74
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 2