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

• ChemBase编号: 437920
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)F)CCc1c[nH]nc1
• InChI: InChI=1S/C16H18FN5O/c1-22(6-5-13-9-18-19-10-13)11-16-20-15(21-23-16)8-12-3-2-4-14(17)7-12/h2-4,7,9-10H,5-6,8,11H2,1H3,(H,18,19)
• InChIKey: IBJCEDQTAXPZQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.150312
• LogD (pH = 7.4): 2.5177987
• Log P: 2.6643717
• 摩尔折射率: 87.1615 cm^3
• 极化性: 31.703926 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.51753

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.85
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7