(benzylsulfamoyl)({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl})methylamine

• ChemBase编号: 501155
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S(=O)(=O)(N(Cc1n[nH]c2c1CCCCC2)C)NCc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)NCc1ccccc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H24N4O2S/c1-21(24(22,23)18-12-14-8-4-2-5-9-14)13-17-15-10-6-3-7-11-16(15)19-20-17/h2,4-5,8-9,18H,3,6-7,10-13H2,1H3,(H,19,20)
• InChIKey: SRABLCUIJWQSPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl})methylamine
• IUPAC传统名: (benzylsulfamoyl)({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl})methylamine
• 别名: N'-benzyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.891108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1751332
• LogD (pH = 7.4): 2.1751175
• Log P: 2.175243
• 摩尔折射率: 96.0368 cm^3
• 极化性: 37.41239 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.07
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4