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

• ChemBase编号: 523867
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: c1(nc(c(o1)C)CN(Cc1c(n(nc1)CC)C)C)c1c(c(F)ccc1)F
• Canonical SMILES: CCn1ncc(c1C)CN(Cc1nc(oc1C)c1cccc(c1F)F)C
• InChI: InChI=1S/C19H22F2N4O/c1-5-25-12(2)14(9-22-25)10-24(4)11-17-13(3)26-19(23-17)15-7-6-8-16(20)18(15)21/h6-9H,5,10-11H2,1-4H3
• InChIKey: QPNHYMVEHAQCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1-ethyl-5-methylpyrazol-4-yl)methyl]methylamine
• 别名: 1-[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9127547
• LogD (pH = 7.4): 3.0739768
• Log P: 3.1564438
• 摩尔折射率: 118.8863 cm^3
• 极化性: 36.513554 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 3.18
• LOG S: -3.54
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6