N-cyclopropyl-4-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]sulfamoyl}benzamide

• ChemBase编号: 669086
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(NC(c1n(ncc1)C)CC)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: CCC(c1ccnn1C)NS(=O)(=O)c1ccc(cc1)C(=O)NC1CC1
• InChI: InChI=1S/C17H22N4O3S/c1-3-15(16-10-11-18-21(16)2)20-25(23,24)14-8-4-12(5-9-14)17(22)19-13-6-7-13/h4-5,8-11,13,15,20H,3,6-7H2,1-2H3,(H,19,22)
• InChIKey: VVRKFWAWEHFMCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-{[1-(2-methylpyrazol-3-yl)propyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-4-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.869062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.354147
• LogD (pH = 7.4): 1.3529599
• Log P: 1.3542652
• 摩尔折射率: 106.6352 cm^3
• 极化性: 36.95759 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: 1.04
• LOG S: -2.73
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6