N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3,5-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 674010
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)NC(c1c(n(nc1)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NS(=O)(=O)c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H23N5O3S/c1-11(22-27(24,25)18-12(2)20-21-13(18)3)17-10-19-23(14(17)4)15-6-8-16(26-5)9-7-15/h6-11,22H,1-5H3,(H,20,21)
• InChIKey: UTMLASIKTWIQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3,5-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-3,5-dimethyl-1H-pyrazole-4-sulfonamide
• 别名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3,5-dimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.306774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7064886
• LogD (pH = 7.4): 1.7020748
• Log P: 1.7068249
• 摩尔折射率: 105.5472 cm^3
• 极化性: 40.59408 Å^3
• 极化表面积: 101.9 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: 7
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.46
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 4