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

• ChemBase编号: 652923
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(NC(c1cn(nc1)C)CC)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: CCC(c1cnn(c1)C)NS(=O)(=O)c1ccc(cc1)C(=O)NC1CC1
• InChI: InChI=1S/C17H22N4O3S/c1-3-16(13-10-18-21(2)11-13)20-25(23,24)15-8-4-12(5-9-15)17(22)19-14-6-7-14/h4-5,8-11,14,16,20H,3,6-7H2,1-2H3,(H,19,22)
• InChIKey: WIOHEVCGKVXVRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.872996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4341724
• LogD (pH = 7.4): 1.4329708
• Log P: 1.4342642
• 摩尔折射率: 106.7577 cm^3
• 极化性: 36.956852 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