N-cyclopentyl-3-{[(5-methyl-1H-pyrazol-3-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 383978
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(NCc1n[nH]c(c1)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]c(c1)C)NC1CCCC1
• InChI: InChI=1S/C17H22N4O3S/c1-12-9-15(21-20-12)11-18-25(23,24)16-8-4-5-13(10-16)17(22)19-14-6-2-3-7-14/h4-5,8-10,14,18H,2-3,6-7,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: JJEPUCSLAUPAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[(5-methyl-1H-pyrazol-3-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-{[(5-methyl-1H-pyrazol-3-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclopentyl-3-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.864301
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5414847
• LogD (pH = 7.4): 1.5403407
• Log P: 1.5416611
• 摩尔折射率: 96.4284 cm^3
• 极化性: 36.95941 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.41
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5