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

• ChemBase编号: 637430
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NS(=O)(=O)CC=C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NS(=O)(=O)CC=C)C
• InChI: InChI=1S/C16H21N3O3S/c1-5-10-23(20,21)18-12(2)16-11-17-19(13(16)3)14-6-8-15(22-4)9-7-14/h5-9,11-12,18H,1,10H2,2-4H3
• InChIKey: OXTYODUTUWXLMO-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}prop-2-ene-1-sulfonamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}prop-2-ene-1-sulfonamide
• 别名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-propene-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.762496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8405272
• LogD (pH = 7.4): 1.8404542
• Log P: 1.8406223
• 摩尔折射率: 91.2561 cm^3
• 极化性: 35.956387 Å^3
• 极化表面积: 73.22 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: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.72
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5