3-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)sulfamoyl)-N,N-dimethylbenzamide

• ChemBase编号: 791417
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: S(=O)(=O)(N(Cc1n[nH]c2c1CCCCC2)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1n[nH]c2c1CCCCC2)C)N(C)C
• InChI: InChI=1S/C19H26N4O3S/c1-22(2)19(24)14-8-7-9-15(12-14)27(25,26)23(3)13-18-16-10-5-4-6-11-17(16)20-21-18/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,20,21)
• InChIKey: QWKWUVZHAZUMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)sulfamoyl)-N,N-dimethylbenzamide
• IUPAC传统名: 3-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)sulfamoyl)-N,N-dimethylbenzamide
• 别名: 3-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]sulfonyl}-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.418014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0955582
• LogD (pH = 7.4): 2.0956652
• Log P: 2.0956666
• 摩尔折射率: 106.7736 cm^3
• 极化性: 40.550648 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 2.2
• LOG S: -3.93
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4