3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 419425
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC=C(CC2)C)ccc1)NCCc1n(ncc1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCCc1ccnn1C
• InChI: InChI=1S/C19H24N4O3S/c1-15-8-12-23(13-9-15)19(24)16-4-3-5-18(14-16)27(25,26)21-11-7-17-6-10-20-22(17)2/h3-6,8,10,14,21H,7,9,11-13H2,1-2H3
• InChIKey: XYQKEBQULBSEJU-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-(1-methyl-1H-pyrazol-5-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.880081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1208177
• LogD (pH = 7.4): 1.1196793
• Log P: 1.1209524
• 摩尔折射率: 117.6299 cm^3
• 极化性: 40.38149 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: 1.09
• LOG S: -2.96
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5