{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(methylsulfanyl)phenyl]methyl})amine

• ChemBase编号: 754547
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1(c(c(cn1)C(NCc1ccc(SC)cc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccc(cc1)SC)C
• InChI: InChI=1S/C21H25N3OS/c1-15(22-13-17-5-11-20(26-4)12-6-17)21-14-23-24(16(21)2)18-7-9-19(25-3)10-8-18/h5-12,14-15,22H,13H2,1-4H3
• InChIKey: VSGKVWWOJDQQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(methylsulfanyl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}({[4-(methylsulfanyl)phenyl]methyl})amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-[4-(methylthio)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5814754
• LogD (pH = 7.4): 3.233535
• Log P: 4.4285684
• 摩尔折射率: 111.0709 cm^3
• 极化性: 43.248028 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.21
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5