N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 497976
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNC(=O)c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H16FN5O2/c18-12-2-1-10-5-11(16(24)21-14(10)6-12)8-20-17(25)15-7-13-9-19-3-4-23(13)22-15/h1-2,5-7,19H,3-4,8-9H2,(H,20,25)(H,21,24)
• InChIKey: AYGWTBKPGXFRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.050357
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1678408
• LogD (pH = 7.4): 0.323747
• Log P: 0.5412983
• 摩尔折射率: 103.0871 cm^3
• 极化性: 33.21496 Å^3
• 极化表面积: 88.05 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: 4
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.82
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 3