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

• ChemBase编号: 509844
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)F)OC)C)C)c1ccccc1
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2ccccc2)C)ccc1F
• InChI: InChI=1S/C20H22FN3O/c1-14(22-12-16-9-10-19(21)20(11-16)25-3)18-13-23-24(15(18)2)17-7-5-4-6-8-17/h4-11,13-14,22H,12H2,1-3H3
• InChIKey: LKXJRTYPFIKUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: (4-fluoro-3-methoxybenzyl)[1-(5-methyl-1-phenyl-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): 1.2485241
• LogD (pH = 7.4): 2.959451
• Log P: 3.9430532
• 摩尔折射率: 98.5284 cm^3
• 极化性: 37.975483 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: 3.25
• LOG S: -4.88
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5