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

• ChemBase编号: 576846
• 分子式: C22H25F2N3O2
• 平均质量: 401.4496064
• 单一同位素质量: 401.1914835
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)OC)OCC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCOc1cc(CNC(c2cnn(c2C)c2ccc(cc2F)F)C)ccc1OC
• InChI: InChI=1S/C22H25F2N3O2/c1-5-29-22-10-16(6-9-21(22)28-4)12-25-14(2)18-13-26-27(15(18)3)20-8-7-17(23)11-19(20)24/h6-11,13-14,25H,5,12H2,1-4H3
• InChIKey: LUVNLCABHQAPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(3-ethoxy-4-methoxyphenyl)methyl]amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(3-ethoxy-4-methoxyphenyl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(3-ethoxy-4-methoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.527624
• LogD (pH = 7.4): 3.219888
• Log P: 4.284892
• 摩尔折射率: 109.9566 cm^3
• 极化性: 42.00669 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.69
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5