2-(4-fluorophenyl)-1-[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]azetidine

• ChemBase编号: 772444
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)N1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1nn2c(c1)CN(CC2)C(C)C
• InChI: InChI=1S/C19H23FN4O/c1-13(2)22-9-10-24-16(12-22)11-17(21-24)19(25)23-8-7-18(23)14-3-5-15(20)6-4-14/h3-6,11,13,18H,7-10,12H2,1-2H3
• InChIKey: KLJJHYYRIQAKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]azetidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-{5-isopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}azetidine
• 别名: 2-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-5-isopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4657212
• LogD (pH = 7.4): 2.3273094
• Log P: 2.3635814
• 摩尔折射率: 106.4754 cm^3
• 极化性: 35.79933 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3