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

• ChemBase编号: 456391
• 分子式: C20H21ClFN3O
• 平均质量: 373.8516432
• 单一同位素质量: 373.13571821
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)Cl)F)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C20H21ClFN3O/c1-13(23-11-15-4-9-19(21)20(22)10-15)18-12-24-25(14(18)2)16-5-7-17(26-3)8-6-16/h4-10,12-13,23H,11H2,1-3H3
• InChIKey: VJYFVQUSOZCRPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8818711
• LogD (pH = 7.4): 3.599379
• Log P: 4.547098
• 摩尔折射率: 103.3332 cm^3
• 极化性: 39.860924 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.44
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5