2-(3-methyl-4-{[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 646710
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(c(nn(c1)CCO)C)CN(Cc1cc(SC)ccc1)C
• Canonical SMILES: OCCn1nc(c(c1)CN(Cc1cccc(c1)SC)C)C
• InChI: InChI=1S/C16H23N3OS/c1-13-15(12-19(17-13)7-8-20)11-18(2)10-14-5-4-6-16(9-14)21-3/h4-6,9,12,20H,7-8,10-11H2,1-3H3
• InChIKey: OOYNSOODRGXVHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]methyl}pyrazol-1-yl)ethanol
• 别名: 2-[3-methyl-4-({methyl[3-(methylthio)benzyl]amino}methyl)-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15781099
• LogD (pH = 7.4): 1.5770229
• Log P: 2.136461
• 摩尔折射率: 101.7594 cm^3
• 极化性: 34.644375 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: 2.12
• LOG S: -2.23
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7