N-cyclopentyl-4-{[2-(1H-pyrazol-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 514640
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CCCC2)cc1)NCCn1nccc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCn1cccn1)NC1CCCC1
• InChI: InChI=1S/C17H22N4O3S/c22-17(20-15-4-1-2-5-15)14-6-8-16(9-7-14)25(23,24)19-11-13-21-12-3-10-18-21/h3,6-10,12,15,19H,1-2,4-5,11,13H2,(H,20,22)
• InChIKey: SFCOSWYMYCELAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{[2-(1H-pyrazol-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopentyl-4-{[2-(pyrazol-1-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopentyl-4-({[2-(1H-pyrazol-1-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.892934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4614035
• LogD (pH = 7.4): 1.4603157
• Log P: 1.4615518
• 摩尔折射率: 106.4933 cm^3
• 极化性: 37.038517 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.4
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6