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

• ChemBase编号: 475614
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NC(Cn2nccc2)C)cc1
• Canonical SMILES: CC(Cn1cccn1)Nc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN6O/c1-14(13-27-10-2-9-23-27)24-18-8-5-16(12-22-18)20-25-19(26-28-20)11-15-3-6-17(21)7-4-15/h2-10,12,14H,11,13H2,1H3,(H,22,24)
• InChIKey: WIRIXAWPTQGROQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.376215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6936498
• LogD (pH = 7.4): 3.8055954
• Log P: 3.807237
• 摩尔折射率: 127.1 cm^3
• 极化性: 38.832874 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.98
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7