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

• ChemBase编号: 528254
• 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(OC)ccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cccc(c1)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C20H21F2N3O/c1-13(23-11-15-5-4-6-17(9-15)26-3)18-12-24-25(14(18)2)20-8-7-16(21)10-19(20)22/h4-10,12-13,23H,11H2,1-3H3
• InChIKey: QLAQTXCAMHJPAM-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-methoxyphenyl)methyl]amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(3-methoxyphenyl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(3-methoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.281524
• LogD (pH = 7.4): 2.9550405
• Log P: 4.0857553
• 摩尔折射率: 98.7448 cm^3
• 极化性: 37.63681 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: 3.72
• LOG S: -5.04
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5