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

• ChemBase编号: 392421
• 分子式: C21H18F3N5O
• 平均质量: 413.3957296
• 单一同位素质量: 413.14634488
• SMILES: n1c(noc1CN(Cc1cc(n2nccc2)ccc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1cccc(c1)n1cccn1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H18F3N5O/c1-28(13-15-4-2-5-18(12-15)29-11-3-10-25-29)14-19-26-20(27-30-19)16-6-8-17(9-7-16)21(22,23)24/h2-12H,13-14H2,1H3
• InChIKey: GUZAIYHNTZZCIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1435778
• LogD (pH = 7.4): 4.63401
• Log P: 4.8458104
• 摩尔折射率: 118.9029 cm^3
• 极化性: 40.398476 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.04
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6