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

• ChemBase编号: 713344
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1nc(on1)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1noc(n1)C
• InChI: InChI=1S/C15H16FN5O/c1-10-18-14(20-22-10)9-21(2)8-12-7-17-19-15(12)11-3-5-13(16)6-4-11/h3-7H,8-9H2,1-2H3,(H,17,19)
• InChIKey: PSVQSLNAOUIMLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1982076
• LogD (pH = 7.4): 2.6188743
• Log P: 2.6280222
• 摩尔折射率: 82.4488 cm^3
• 极化性: 31.255173 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.63
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5