N,N-dimethyl-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazine-1-sulfonamide

• ChemBase编号: 561883
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)C(=O)c1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C17H23N5O3S/c1-13-15(19-16(18-13)14-7-5-4-6-8-14)17(23)21-9-11-22(12-10-21)26(24,25)20(2)3/h4-8H,9-12H2,1-3H3,(H,18,19)
• InChIKey: IYXJAMFXRSCLSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperazine-1-sulfonamide

理论计算性质

Provided by Chembridge

• LOG S: -2.95
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: -0.37

JChem

• 摩尔折射率: 110.2543 cm^3
• 极化性: 39.19548 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.568377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31711087
• LogD (pH = 7.4): 0.3229636
• Log P: 0.32330057