4-(4-fluorophenyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 543210
• 分子式: C18H15FN4O
• 平均质量: 322.3363032
• 单一同位素质量: 322.12298934
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C18H15FN4O/c19-15-4-2-13(3-5-15)14-6-10-22(11-7-14)18(24)16-12-17-20-8-1-9-23(17)21-16/h1-6,8-9,12H,7,10-11H2
• InChIKey: FYEOFGUPSYINOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-dihydro-2H-pyridine
• 别名: 2-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6397674
• LogD (pH = 7.4): 2.639768
• Log P: 2.639768
• 摩尔折射率: 99.9714 cm^3
• 极化性: 32.80755 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.36
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2