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

• ChemBase编号: 608383
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n1c(noc1c1cnc(NCc2c([nH]nc2C)C)cc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc(n1)c1ccc(nc1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H17FN6O/c1-11-15(12(2)25-24-11)10-22-17-8-7-13(9-21-17)19-23-18(26-27-19)14-5-3-4-6-16(14)20/h3-9H,10H2,1-2H3,(H,21,22)(H,24,25)
• InChIKey: ALUKTTCFXRHJEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5713053
• LogD (pH = 7.4): 3.6850822
• Log P: 3.686744
• 摩尔折射率: 123.7948 cm^3
• 极化性: 37.672985 Å^3
• 极化表面积: 92.52 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: 2
• Log P: 2.98
• LOG S: -6.0
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5