3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 860279
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)NC(c2cn(nc2)C)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C19H24N4O3S/c1-14-7-9-23(10-8-14)27(25,26)18-6-4-5-16(11-18)19(24)21-15(2)17-12-20-22(3)13-17/h4-7,11-13,15H,8-10H2,1-3H3,(H,21,24)
• InChIKey: SIEMTIWNVUEQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.985156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5574898
• LogD (pH = 7.4): 1.5575655
• Log P: 1.5575665
• 摩尔折射率: 117.3058 cm^3
• 极化性: 40.378967 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.92
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4