N-cyclopropyl-4-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]sulfamoyl}benzamide

• ChemBase编号: 575685
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(NC(Cc1[nH]nc(c1)C)C)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)C(=O)NC1CC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C17H22N4O3S/c1-11-9-15(20-19-11)10-12(2)21-25(23,24)16-7-3-13(4-8-16)17(22)18-14-5-6-14/h3-4,7-9,12,14,21H,5-6,10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: SJCZZXLURPSSMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.887513
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.898056
• LogD (pH = 7.4): 0.89813006
• Log P: 0.8993967
• 摩尔折射率: 96.3521 cm^3
• 极化性: 36.959953 Å^3
• 极化表面积: 103.95 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: 3
• Log P: 1.53
• LOG S: -3.15
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6