N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,3,4-trimethyl-5-sulfamoylbenzamide

• ChemBase编号: 864791
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2n[nH]c(c2)COC)C)cc(c1C)C)N
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)C
• InChI: InChI=1S/C16H22N4O4S/c1-10-5-12(6-15(11(10)2)25(17,22)23)16(21)20(3)8-13-7-14(9-24-4)19-18-13/h5-7H,8-9H2,1-4H3,(H,18,19)(H2,17,22,23)
• InChIKey: DEHXYUSWNLQFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,3,4-trimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,3,4-trimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,4,5-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.16524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80997235
• LogD (pH = 7.4): 0.8093565
• Log P: 0.81001866
• 摩尔折射率: 96.3925 cm^3
• 极化性: 36.496723 Å^3
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.46
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 6