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

• ChemBase编号: 377938
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NC(Cn1nc(cc1C)C)C)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: CC(NS(=O)(=O)c1cccc(c1)C(=O)NC1CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O3S/c1-12-9-14(3)22(20-12)11-13(2)21-26(24,25)17-6-4-5-15(10-17)18(23)19-16-7-8-16/h4-6,9-10,13,16,21H,7-8,11H2,1-3H3,(H,19,23)
• InChIKey: VLVWVYTWMUTWAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.869361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3169445
• LogD (pH = 7.4): 1.3185804
• Log P: 1.319921
• 摩尔折射率: 111.4513 cm^3
• 极化性: 38.71752 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: 1.91
• LOG S: -3.58
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6