3-[5-(5-fluoro-2-methoxybenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 522166
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCN(C(=O)c1c(ccc(c1)F)OC)C2
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCn2c(C1)cc(n2)CCC(=O)NC(C)C)F
• InChI: InChI=1S/C20H25FN4O3/c1-13(2)22-19(26)7-5-15-11-16-12-24(8-9-25(16)23-15)20(27)17-10-14(21)4-6-18(17)28-3/h4,6,10-11,13H,5,7-9,12H2,1-3H3,(H,22,26)
• InChIKey: JZJVKRNITOFJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-fluoro-2-methoxybenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-[5-(5-fluoro-2-methoxybenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-isopropylpropanamide
• 别名: 3-[5-(5-fluoro-2-methoxybenzoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.243994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3033797
• LogD (pH = 7.4): 1.303427
• Log P: 1.3034276
• 摩尔折射率: 114.405 cm^3
• 极化性: 38.863003 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.61
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6