2-benzyl-5-(4-fluoro-2-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine

• ChemBase编号: 417176
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)c1c(cc(cc1)F)C)C2
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C21H20FN3O/c1-15-11-17(22)7-8-20(15)21(26)24-9-10-25-19(14-24)13-18(23-25)12-16-5-3-2-4-6-16/h2-8,11,13H,9-10,12,14H2,1H3
• InChIKey: PHAJNZNGHTUSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-5-(4-fluoro-2-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine
• IUPAC传统名: 2-benzyl-5-(4-fluoro-2-methylbenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine
• 别名: 2-benzyl-5-(4-fluoro-2-methylbenzoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7935984
• LogD (pH = 7.4): 3.7938774
• Log P: 3.793881
• 摩尔折射率: 110.9253 cm^3
• 极化性: 37.126797 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.0
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3