methyl[(1-methyl-1H-pyrazol-4-yl)methyl]({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine

• ChemBase编号: 567649
• 分子式: C18H19F3N4O
• 平均质量: 364.3648696
• 单一同位素质量: 364.15109591
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C18H19F3N4O/c1-12-16(11-24(2)9-13-8-22-25(3)10-13)23-17(26-12)14-5-4-6-15(7-14)18(19,20)21/h4-8,10H,9,11H2,1-3H3
• InChIKey: VREQEJJEBZMHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• IUPAC传统名: methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0230057
• LogD (pH = 7.4): 3.1227944
• Log P: 3.1925192
• 摩尔折射率: 114.5289 cm^3
• 极化性: 34.5856 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: 3.45
• LOG S: -3.8
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5