3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]propanamide

• ChemBase编号: 652985
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: S(=O)(=O)(N1C(CCNC(=O)CCc2n[nH]c(c2C)C)CCCC1)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C16H28N4O3S/c1-12-13(2)18-19-15(12)7-8-16(21)17-10-9-14-6-4-5-11-20(14)24(3,22)23/h14H,4-11H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: JNBGRRZNWVBWFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.28437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07381055
• LogD (pH = 7.4): 0.074046485
• Log P: 0.0740495
• 摩尔折射率: 94.7089 cm^3
• 极化性: 36.76187 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.62
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6