4-(4-fluorophenyl)-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide

• ChemBase编号: 852840
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: n12nc(cc1CNCC2)CNC(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O2/c18-13-3-1-12(2-4-13)16(23)5-6-17(24)20-10-14-9-15-11-19-7-8-22(15)21-14/h1-4,9,19H,5-8,10-11H2,(H,20,24)
• InChIKey: SDLLTJGGHACKHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide
• IUPAC传统名: 4-(4-fluorophenyl)-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide
• 别名: 4-(4-fluorophenyl)-4-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.301705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6391164
• LogD (pH = 7.4): 0.029211344
• Log P: 0.45582154
• 摩尔折射率: 98.4397 cm^3
• 极化性: 33.139843 Å^3
• 极化表面积: 76.02 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: 2
• Log P: -0.43
• LOG S: -2.55
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6