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

• ChemBase编号: 836307
• 分子式: C19H18ClF2N3
• 平均质量: 361.8161264
• 单一同位素质量: 361.11573171
• SMILES: n1(c(c(cn1)C(NCc1cc(Cl)ccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H18ClF2N3/c1-12(23-10-14-4-3-5-15(20)8-14)17-11-24-25(13(17)2)19-7-6-16(21)9-18(19)22/h3-9,11-12,23H,10H2,1-2H3
• InChIKey: FGEWKAASMAQIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chlorophenyl)methyl]({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(3-chlorophenyl)methyl]({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (3-chlorobenzyl){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): 2.054352
• LogD (pH = 7.4): 3.732721
• Log P: 4.847471
• 摩尔折射率: 97.0864 cm^3
• 极化性: 36.9939 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: 4.51
• LOG S: -5.91
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5