5-chloro-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}thiophene-2-sulfonamide

• ChemBase编号: 660400
• 分子式: C17H18ClN3O3S2
• 平均质量: 411.92612
• 单一同位素质量: 411.04781113
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)NC(c1c(n(nc1)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NS(=O)(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C17H18ClN3O3S2/c1-11(20-26(22,23)17-9-8-16(18)25-17)15-10-19-21(12(15)2)13-4-6-14(24-3)7-5-13/h4-11,20H,1-3H3
• InChIKey: UIUUPIBEOADAJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}thiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}thiophene-2-sulfonamide
• 别名: 5-chloro-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.18787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7873063
• LogD (pH = 7.4): 3.7306128
• Log P: 3.788188
• 摩尔折射率: 102.349 cm^3
• 极化性: 40.90017 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.54
• LOG S: -4.97
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4