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

• ChemBase编号: 429794
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CCc1c[nH]nc1
• InChI: InChI=1S/C17H18F3N5O/c1-25(6-5-13-9-21-22-10-13)11-16-23-15(24-26-16)8-12-3-2-4-14(7-12)17(18,19)20/h2-4,7,9-10H,5-6,8,11H2,1H3,(H,21,22)
• InChIKey: WJDIXGJPMZSPJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.51753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.88162
• LogD (pH = 7.4): 3.2491384
• Log P: 3.3957248
• 摩尔折射率: 92.9188 cm^3
• 极化性: 33.144238 Å^3

Provided by Chembridge

• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.93