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

• ChemBase编号: 380673
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: n1c(noc1CN(Cc1cn(nc1)C)C(C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(N(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H20F3N5O/c1-12(2)26(10-13-8-22-25(3)9-13)11-16-23-17(24-27-16)14-4-6-15(7-5-14)18(19,20)21/h4-9,12H,10-11H2,1-3H3
• InChIKey: CJBVVVBQQDMTNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6333292
• LogD (pH = 7.4): 3.85681
• Log P: 3.9545128
• 摩尔折射率: 118.612 cm^3
• 极化性: 35.66782 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: 3.04
• LOG S: -3.74
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5