4-[5-(2-methylbenzamido)-1H-pyrazol-1-yl]-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 613621
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c1(n(ncc1)C1CCN(C(=O)Nc2ccc(SC)cc2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C24H27N5O2S/c1-17-5-3-4-6-21(17)23(30)27-22-11-14-25-29(22)19-12-15-28(16-13-19)24(31)26-18-7-9-20(32-2)10-8-18/h3-11,14,19H,12-13,15-16H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: VYKGNPSUUGPCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methylbenzamido)-1H-pyrazol-1-yl]-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[5-(2-methylbenzamido)pyrazol-1-yl]-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 4-{5-[(2-methylbenzoyl)amino]-1H-pyrazol-1-yl}-N-[4-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.404768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8852494
• LogD (pH = 7.4): 3.8853183
• Log P: 3.8853197
• 摩尔折射率: 142.4024 cm^3
• 极化性: 48.642124 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 2.42
• LOG S: -7.46
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4