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

• ChemBase编号: 378022
• 分子式: C19H18F3N3
• 平均质量: 345.3615296
• 单一同位素质量: 345.14528225
• SMILES: n1(c(c(cn1)C(NCc1c(ccc(c1)F)F)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1ccc(c(c1)CNC(c1cnn(c1C)c1cccc(c1)F)C)F
• InChI: InChI=1S/C19H18F3N3/c1-12(23-10-14-8-16(21)6-7-19(14)22)18-11-24-25(13(18)2)17-5-3-4-15(20)9-17/h3-9,11-12,23H,10H2,1-2H3
• InChIKey: KZMPGTDGOXOIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,5-difluorophenyl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(2,5-difluorophenyl)methyl]({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (2,5-difluorobenzyl){1-[1-(3-fluorophenyl)-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): 2.17819
• LogD (pH = 7.4): 3.8781426
• Log P: 4.3861284
• 摩尔折射率: 92.498 cm^3
• 极化性: 34.794415 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: 3.88
• LOG S: -5.5
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5