N-(2-methyl-5-sulfamoylphenyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

• ChemBase编号: 462001
• 分子式: C15H19N5O3S2
• 平均质量: 381.47306
• 单一同位素质量: 381.09293149
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCN(c3nccs3)CC2)c(cc1)C)N
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C15H19N5O3S2/c1-11-2-3-12(25(16,22)23)10-13(11)18-14(21)19-5-7-20(8-6-19)15-17-4-9-24-15/h2-4,9-10H,5-8H2,1H3,(H,18,21)(H2,16,22,23)
• InChIKey: NMEAZAFXBOIDOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.315283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.52375
• LogD (pH = 7.4): 1.5250081
• Log P: 1.5254976
• 摩尔折射率: 97.8205 cm^3
• 极化性: 36.80343 Å^3
• 极化表面积: 108.63 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: 2
• Log P: -0.89
• LOG S: -2.53
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 3