{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(methylsulfanyl)phenyl]methyl})amine

• ChemBase编号: 679514
• 分子式: C20H21F2N3S
• 平均质量: 373.4626464
• 单一同位素质量: 373.14242513
• SMILES: n1(c(c(cn1)C(NCc1ccc(SC)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CSc1ccc(cc1)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C20H21F2N3S/c1-13(23-11-15-4-7-17(26-3)8-5-15)18-12-24-25(14(18)2)20-9-6-16(21)10-19(20)22/h4-10,12-13,23H,11H2,1-3H3
• InChIKey: HTXRAAACLYYBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-(methylsulfanyl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[4-(methylsulfanyl)phenyl]methyl})amine
• 别名: 1-[1-(2,4-difluorophenyl)-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): 2.025655
• LogD (pH = 7.4): 3.6783247
• Log P: 4.8716435
• 摩尔折射率: 105.0405 cm^3
• 极化性: 39.99502 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: 4.36
• LOG S: -5.99
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5