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

• ChemBase编号: 669806
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1c(nn(c1)C)C)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O/c1-12-15(10-26(4)24-12)9-25(3)11-17-13(2)27-18(23-17)14-5-7-16(8-6-14)19(20,21)22/h5-8,10H,9,11H2,1-4H3
• InChIKey: DDJRSWSFRMIUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](methyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-({5-methyl-2-[4-(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): 2.0875754
• LogD (pH = 7.4): 3.2427845
• Log P: 3.3238893
• 摩尔折射率: 119.1204 cm^3
• 极化性: 36.33372 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.57
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5