N-[2-(propylsulfanyl)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 414549
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: C(=O)(N1CCC(c2n[nH]cc2)CC1)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C18H24N4OS/c1-2-13-24-17-6-4-3-5-16(17)20-18(23)22-11-8-14(9-12-22)15-7-10-19-21-15/h3-7,10,14H,2,8-9,11-13H2,1H3,(H,19,21)(H,20,23)
• InChIKey: ALSFCCYCBIXQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(propylsulfanyl)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(propylsulfanyl)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-[2-(propylthio)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4447565
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4336972
• LogD (pH = 7.4): 3.4337838
• Log P: 3.4337885
• 摩尔折射率: 101.5469 cm^3
• 极化性: 37.952072 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.17
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5