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

• ChemBase编号: 819084
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: S(=O)(=O)(N(Cc1n[nH]c2c1CCC2)C)NCc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)NCc1ccccc1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H20N4O2S/c1-19(11-15-13-8-5-9-14(13)17-18-15)22(20,21)16-10-12-6-3-2-4-7-12/h2-4,6-7,16H,5,8-11H2,1H3,(H,17,18)
• InChIKey: DCHOBQPJKULCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• IUPAC传统名: (benzylsulfamoyl)({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• 别名: N'-benzyl-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.891062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2859963
• LogD (pH = 7.4): 1.2859801
• Log P: 1.2861056
• 摩尔折射率: 86.8348 cm^3
• 极化性: 33.736225 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: 1.61
• LOG S: -2.91
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4