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

• ChemBase编号: 542614
• 分子式: C16H16F3N5O
• 平均质量: 351.3263496
• 单一同位素质量: 351.13069482
• SMILES: n1c(noc1CN(CCc1c[nH]nc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)CCc1c[nH]nc1
• InChI: InChI=1S/C16H16F3N5O/c1-24(7-6-11-8-20-21-9-11)10-14-22-15(23-25-14)12-2-4-13(5-3-12)16(17,18)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)
• InChIKey: BCAPDUJXKCSOAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 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): 1.4246128
• LogD (pH = 7.4): 3.0711863
• Log P: 3.432947
• 摩尔折射率: 98.9836 cm^3
• 极化性: 32.034035 Å^3
• 极化表面积: 70.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.78
• 极化表面积: 70.84 Å^2