3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 431913
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC=C(CC2)C)ccc1)NCCn1nccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCCn1cccn1
• InChI: InChI=1S/C18H22N4O3S/c1-15-6-11-21(12-7-15)18(23)16-4-2-5-17(14-16)26(24,25)20-9-13-22-10-3-8-19-22/h2-6,8,10,14,20H,7,9,11-13H2,1H3
• InChIKey: OAWQQQDDHCUQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[2-(pyrazol-1-yl)ethyl]benzenesulfonamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.876094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2180904
• LogD (pH = 7.4): 1.2169544
• Log P: 1.2182392
• 摩尔折射率: 112.3634 cm^3
• 极化性: 38.625744 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.96
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5