3-(azetidine-1-carbonyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 764304
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(N(Cc1n[nH]c2c1CCC2)C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1n[nH]c2c1CCC2)C)N1CCC1
• InChI: InChI=1S/C18H22N4O3S/c1-21(12-17-15-7-3-8-16(15)19-20-17)26(24,25)14-6-2-5-13(11-14)18(23)22-9-4-10-22/h2,5-6,11H,3-4,7-10,12H2,1H3,(H,19,20)
• InChIKey: LRJUGWQTBGJJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azetidine-1-carbonyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-(azetidine-1-carbonyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylbenzenesulfonamide
• 别名: 3-(azetidin-1-ylcarbonyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 15.41265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0948561
• LogD (pH = 7.4): 1.0949628
• Log P: 1.0949641
• 摩尔折射率: 100.468 cm^3
• 极化性: 37.998802 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: 0.94
• LOG S: -2.73
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4