N-cyclopropyl-3-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 378223
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)NCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1c(C)n[nH]c1C)NC1CC1
• InChI: InChI=1S/C17H22N4O3S/c1-11-16(12(2)21-20-11)8-9-18-25(23,24)15-5-3-4-13(10-15)17(22)19-14-6-7-14/h3-5,10,14,18H,6-9H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: AJPBSPWZSZCCRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.882938
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9876754
• LogD (pH = 7.4): 0.9897773
• Log P: 0.9910834
• 摩尔折射率: 97.0951 cm^3
• 极化性: 36.882954 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: 1.59
• LOG S: -3.2
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6