5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]thiophene-2-sulfonamide

• ChemBase编号: 727850
• 分子式: C14H13N3O2S2
• 平均质量: 319.40192
• 单一同位素质量: 319.04491867
• SMILES: S(=O)(=O)(c1sc(c2c(n3nccc3)cc(cc2)C)cc1)N
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C14H13N3O2S2/c1-10-3-4-11(12(9-10)17-8-2-7-16-17)13-5-6-14(20-13)21(15,18)19/h2-9H,1H3,(H2,15,18,19)
• InChIKey: MXYCNKXUUIXFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]thiophene-2-sulfonamide
• IUPAC传统名: 5-[4-methyl-2-(pyrazol-1-yl)phenyl]thiophene-2-sulfonamide
• 别名: 5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.913416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.768681
• LogD (pH = 7.4): 2.7572854
• Log P: 2.7688859
• 摩尔折射率: 82.8048 cm^3
• 极化性: 34.076324 Å^3
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.99
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 3