2-[4-({cyclohexyl[2-(ethylsulfanyl)ethyl]amino}methyl)-3,5-dimethyl-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 721277
• 分子式: C18H33N3OS
• 平均质量: 339.53912
• 单一同位素质量: 339.23443369
• SMILES: c1(c(n(nc1C)CCO)C)CN(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C1CCCCC1)Cc1c(C)nn(c1C)CCO
• InChI: InChI=1S/C18H33N3OS/c1-4-23-13-11-20(17-8-6-5-7-9-17)14-18-15(2)19-21(10-12-22)16(18)3/h17,22H,4-14H2,1-3H3
• InChIKey: XXZVPGLIWQBWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({cyclohexyl[2-(ethylsulfanyl)ethyl]amino}methyl)-3,5-dimethyl-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({cyclohexyl[2-(ethylsulfanyl)ethyl]amino}methyl)-3,5-dimethylpyrazol-1-yl]ethanol
• 别名: 2-[4-({cyclohexyl[2-(ethylthio)ethyl]amino}methyl)-3,5-dimethyl-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.400229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.498648
• LogD (pH = 7.4): 0.92800874
• Log P: 2.8280017
• 摩尔折射率: 112.4755 cm^3
• 极化性: 38.995716 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.46
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9