3,5-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-4-sulfonamide

• ChemBase编号: 327491
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNS(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20N4O3S/c1-12-7-4-5-9-16(12)25-18-15(8-6-10-19-18)11-20-26(23,24)17-13(2)21-22-14(17)3/h4-10,20H,11H2,1-3H3,(H,21,22)
• InChIKey: BHLQOMVGDDDKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 3,5-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-4-sulfonamide
• 别名: 3,5-dimethyl-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.315892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5527282
• LogD (pH = 7.4): 2.5483832
• Log P: 2.553035
• 摩尔折射率: 100.5924 cm^3
• 极化性: 38.59586 Å^3
• 极化表面积: 96.97 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: 2
• Log P: 3.62
• LOG S: -4.63
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5