2-(4-{1-[2-(ethylsulfanyl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 468204
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(cn(nc1)CCO)C1=CCN(CC1)CCSCC
• Canonical SMILES: OCCn1ncc(c1)C1=CCN(CC1)CCSCC
• InChI: InChI=1S/C14H23N3OS/c1-2-19-10-8-16-5-3-13(4-6-16)14-11-15-17(12-14)7-9-18/h3,11-12,18H,2,4-10H2,1H3
• InChIKey: XFEMKNDPNXXPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[2-(ethylsulfanyl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1-[2-(ethylsulfanyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)ethanol
• 别名: 2-(4-{1-[2-(ethylthio)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.398737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6065648
• LogD (pH = 7.4): 0.16366217
• Log P: 1.1335771
• 摩尔折射率: 94.5891 cm^3
• 极化性: 31.62179 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 1.47
• LOG S: -1.5
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7