N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-methyl-5-sulfamoylbenzamide

• ChemBase编号: 387436
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2n(nc(c2)C)C)c(cc1)C)N
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1cc(ccc1C)S(=O)(=O)N)C
• InChI: InChI=1S/C14H18N4O3S/c1-9-4-5-12(22(15,20)21)7-13(9)14(19)16-8-11-6-10(2)17-18(11)3/h4-7H,8H2,1-3H3,(H,16,19)(H2,15,20,21)
• InChIKey: GRFIYQNIFYDHJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-methyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 10.19071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36986303
• LogD (pH = 7.4): 0.3700857
• Log P: 0.3707188
• 摩尔折射率: 95.2172 cm^3
• 极化性: 32.0284 Å^3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.06
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 4