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

• ChemBase编号: 539638
• 分子式: C19H19F2N3O
• 平均质量: 343.3704664
• 单一同位素质量: 343.14961868
• SMILES: n1(ncc(c1)CN(Cc1c(ccc(c1)F)F)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1cc(F)ccc1F)C
• InChI: InChI=1S/C19H19F2N3O/c1-23(13-15-8-16(20)6-7-19(15)21)11-14-10-22-24(12-14)17-4-3-5-18(9-17)25-2/h3-10,12H,11,13H2,1-2H3
• InChIKey: SHIXDZVDFQEEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,5-difluorophenyl)methyl]({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(2,5-difluorophenyl)methyl]({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: (2,5-difluorobenzyl){[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7988954
• LogD (pH = 7.4): 3.7994678
• Log P: 3.8526669
• 摩尔折射率: 94.471 cm^3
• 极化性: 35.870968 Å^3

Provided by Chembridge

• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.71