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

• ChemBase编号: 828502
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1c[nH]nc1c1ccc(cc1)F)CC
• InChI: InChI=1S/C18H22FN5O/c1-3-5-17-21-16(23-25-17)12-24(4-2)11-14-10-20-22-18(14)13-6-8-15(19)9-7-13/h6-10H,3-5,11-12H2,1-2H3,(H,20,22)
• InChIKey: MEWRGFUFWUYOIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.444358
• LogD (pH = 7.4): 4.0308766
• Log P: 4.047015
• 摩尔折射率: 96.4253 cm^3
• 极化性: 36.769398 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.29
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8