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

• ChemBase编号: 639153
• 分子式: C19H22F3N5O
• 平均质量: 393.4060896
• 单一同位素质量: 393.17764501
• SMILES: n1(nc(cc1C)C)CCN(Cc1nc(no1)Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CCn1nc(cc1C)C
• InChI: InChI=1S/C19H22F3N5O/c1-13-9-14(2)27(24-13)8-7-26(3)12-18-23-17(25-28-18)11-15-5-4-6-16(10-15)19(20,21)22/h4-6,9-10H,7-8,11-12H2,1-3H3
• InChIKey: ZEUSETSQIRTZRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7047923
• LogD (pH = 7.4): 3.5487838
• Log P: 3.5831516
• 摩尔折射率: 112.5974 cm^3
• 极化性: 36.630135 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.89
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7