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

• ChemBase编号: 673392
• 分子式: C18H19F2N5S
• 平均质量: 375.4387664
• 单一同位素质量: 375.13292307
• SMILES: n1(c(c(cn1)C(NCc1cnc(nc1)SC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CSc1ncc(cn1)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C18H19F2N5S/c1-11(21-7-13-8-22-18(26-3)23-9-13)15-10-24-25(12(15)2)17-5-4-14(19)6-16(17)20/h4-6,8-11,21H,7H2,1-3H3
• InChIKey: UDVYQWBLXOHWSW-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}({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-{[2-(methylthio)-5-pyrimidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2425156
• LogD (pH = 7.4): 2.9719305
• Log P: 3.6269193
• 摩尔折射率: 101.6508 cm^3
• 极化性: 38.269775 Å^3
• 极化表面积: 55.63 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.51
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5