{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(methylsulfanyl)phenyl]methyl})amine

• ChemBase编号: 372001
• 分子式: C20H22FN3S
• 平均质量: 355.4721832
• 单一同位素质量: 355.15184694
• SMILES: n1(c(c(cn1)C(NCc1ccc(SC)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: CSc1ccc(cc1)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C20H22FN3S/c1-14(22-12-16-7-9-19(25-3)10-8-16)20-13-23-24(15(20)2)18-6-4-5-17(21)11-18/h4-11,13-14,22H,12H2,1-3H3
• InChIKey: DLSMEKGQVHDROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(methylsulfanyl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[4-(methylsulfanyl)phenyl]methyl})amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[4-(methylthio)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8818841
• LogD (pH = 7.4): 3.5339634
• Log P: 4.728942
• 摩尔折射率: 104.8241 cm^3
• 极化性: 40.35385 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.71
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5