N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}pyridine-3-sulfonamide

• ChemBase编号: 352683
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: S(=O)(=O)(NC(c1c(n(nc1)c1c2c(ccc1)cccc2)C)C)c1cnccc1
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C21H20N4O2S/c1-15(24-28(26,27)18-9-6-12-22-13-18)20-14-23-25(16(20)2)21-11-5-8-17-7-3-4-10-19(17)21/h3-15,24H,1-2H3
• InChIKey: ADFSHBSFEPNCLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}pyridine-3-sulfonamide
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}pyridine-3-sulfonamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-3-pyridinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.442862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.001034
• LogD (pH = 7.4): 2.997715
• Log P: 3.001185
• 摩尔折射率: 109.9487 cm^3
• 极化性: 44.333725 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.83
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4