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

• ChemBase编号: 835105
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: n1c(onc1C)C(NCc1c(n[nH]c1)c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1onc(n1)C)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN5O/c1-3-14(16-20-10(2)22-23-16)18-8-12-9-19-21-15(12)11-4-6-13(17)7-5-11/h4-7,9,14,18H,3,8H2,1-2H3,(H,19,21)
• InChIKey: ZRCFNLLIFHVYGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9722906
• LogD (pH = 7.4): 3.151053
• Log P: 3.2377713
• 摩尔折射率: 86.172 cm^3
• 极化性: 33.091923 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.52
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 6