3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}propanamide

• ChemBase编号: 660247
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H28N4OS/c1-12-15(13(2)19-18-12)4-5-16(21)17-14-6-8-20(9-7-14)10-11-22-3/h14H,4-11H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: AVIZEIJYRANNEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.092737
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1134107
• LogD (pH = 7.4): -0.4095314
• Log P: 0.926587
• 摩尔折射率: 94.6911 cm^3
• 极化性: 35.98259 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.89
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7