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

• ChemBase编号: 412063
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2ccc(Cc3nnc([nH]3)C)cc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C16H22N6O3S/c1-12-17-15(20-19-12)11-13-3-5-14(6-4-13)18-16(23)21-7-9-22(10-8-21)26(2,24)25/h3-6H,7-11H2,1-2H3,(H,18,23)(H,17,19,20)
• InChIKey: UHRKLJMFGFYXII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.24093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1075271
• LogD (pH = 7.4): -1.1047289
• Log P: -1.1046369
• 摩尔折射率: 100.0877 cm^3
• 极化性: 37.437275 Å^3
• 极化表面积: 111.29 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: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.74
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 3