(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 685315
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(c(ccs1)C)CN(Cc1c(Cn2nccc2)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H25N3OS/c1-17-8-13-25-20(17)16-22(11-12-24-2)14-18-6-3-4-7-19(18)15-23-10-5-9-21-23/h3-10,13H,11-12,14-16H2,1-2H3
• InChIKey: RGOPNEFULONDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[2-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: (2-methoxyethyl)[(3-methyl-2-thienyl)methyl][2-(1H-pyrazol-1-ylmethyl)benzyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1857086
• LogD (pH = 7.4): 2.9067864
• Log P: 4.1707764
• 摩尔折射率: 115.7039 cm^3
• 极化性: 39.914597 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 3.73
• LOG S: -3.97
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9