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

• ChemBase编号: 342742
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n1c(noc1CN(Cc1c(n[nH]c1)c1ccc(cc1)F)C)c1ncccc1
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H17FN6O/c1-26(12-17-23-19(25-27-17)16-4-2-3-9-21-16)11-14-10-22-24-18(14)13-5-7-15(20)8-6-13/h2-10H,11-12H2,1H3,(H,22,24)
• InChIKey: DGWVMSCRTVIJRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1921885
• LogD (pH = 7.4): 3.5008109
• Log P: 3.6247077
• 摩尔折射率: 110.7066 cm^3
• 极化性: 38.873226 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.63
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6