7-fluoro-2-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}quinoline-4-carboxamide

• ChemBase编号: 786048
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C18H18FN5O/c1-11-6-16(15-3-2-12(19)7-17(15)22-11)18(25)21-9-13-8-14-10-20-4-5-24(14)23-13/h2-3,6-8,20H,4-5,9-10H2,1H3,(H,21,25)
• InChIKey: GSUOZHKLIFZNIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.835439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0762402
• LogD (pH = 7.4): 0.5933024
• Log P: 1.019919
• 摩尔折射率: 102.9126 cm^3
• 极化性: 35.677567 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 0.77
• LOG S: -2.33
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3