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

• ChemBase编号: 341885
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: n1c(noc1CN(Cc1c(n[nH]c1)c1ccc(cc1)F)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C21H20FN5O/c1-14-4-3-5-16(10-14)21-24-19(28-26-21)13-27(2)12-17-11-23-25-20(17)15-6-8-18(22)9-7-15/h3-11H,12-13H2,1-2H3,(H,23,25)
• InChIKey: XAICUSKPXXEMNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5264916
• LogD (pH = 7.4): 4.8440866
• Log P: 4.9711685
• 摩尔折射率: 118.2767 cm^3
• 极化性: 41.522583 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 3.78
• LOG S: -4.17
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6