[(4-chloro-3-fluorophenyl)methyl]({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 496059
• 分子式: C19H17ClF3N3
• 平均质量: 379.8065896
• 单一同位素质量: 379.1063099
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)Cl)F)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C19H17ClF3N3/c1-11(24-9-13-3-5-16(20)17(22)7-13)15-10-25-26(12(15)2)19-6-4-14(21)8-18(19)23/h3-8,10-11,24H,9H2,1-2H3
• InChIKey: HHXFQRGUPMBEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-fluorophenyl)methyl]({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(4-chloro-3-fluorophenyl)methyl]({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (4-chloro-3-fluorobenzyl){1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.326263
• LogD (pH = 7.4): 4.044036
• Log P: 4.9901733
• 摩尔折射率: 97.3028 cm^3
• 极化性: 36.74044 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.21
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5