{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 750013
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: c1(c(n(nc1C)CC)C)CNCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: CCn1nc(c(c1C)CNCc1cccnc1Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C20H22F2N4O/c1-4-26-14(3)17(13(2)25-26)12-23-11-15-6-5-9-24-20(15)27-19-8-7-16(21)10-18(19)22/h5-10,23H,4,11-12H2,1-3H3
• InChIKey: IXUOGOPIHXAUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(2,4-difluorophenoxy)-3-pyridinyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1533402
• LogD (pH = 7.4): 2.882851
• Log P: 3.5341434
• 摩尔折射率: 112.142 cm^3
• 极化性: 37.83403 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.33
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6