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

• ChemBase编号: 622553
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)F)OC)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2cccc(c2)F)C)ccc1F
• InChI: InChI=1S/C20H21F2N3O/c1-13(23-11-15-7-8-19(22)20(9-15)26-3)18-12-24-25(14(18)2)17-6-4-5-16(21)10-17/h4-10,12-13,23H,11H2,1-3H3
• InChIKey: HAHCCNXSFJODLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl]({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (4-fluoro-3-methoxybenzyl){1-[1-(3-fluorophenyl)-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): 1.3912686
• LogD (pH = 7.4): 3.102206
• Log P: 4.0857553
• 摩尔折射率: 98.7448 cm^3
• 极化性: 37.632633 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: 3.6
• LOG S: -5.25
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5