N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}pyridine-3-sulfonamide

• ChemBase编号: 445774
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: S(=O)(=O)(NC(c1c(n(nc1)c1ncccc1)C)C)c1cnccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C16H17N5O2S/c1-12(20-24(22,23)14-6-5-8-17-10-14)15-11-19-21(13(15)2)16-7-3-4-9-18-16/h3-12,20H,1-2H3
• InChIKey: CQGDCTSZDLKNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}pyridine-3-sulfonamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}pyridine-3-sulfonamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-3-pyridinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.442862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3883082
• LogD (pH = 7.4): 1.3850229
• Log P: 1.3884933
• 摩尔折射率: 91.6551 cm^3
• 极化性: 35.274174 Å^3
• 极化表面积: 89.77 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: 7
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.47
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4