N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-9H-fluorene-9-carboxamide

• ChemBase编号: 677904
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n12nc(cc1CNCC2)CNC(=O)C1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(C1c2ccccc2c2c1cccc2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H20N4O/c26-21(23-12-14-11-15-13-22-9-10-25(15)24-14)20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,11,20,22H,9-10,12-13H2,(H,23,26)
• InChIKey: RGHUMHIVAUHAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-9H-fluorene-9-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-9H-fluorene-9-carboxamide
• 别名: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-9H-fluorene-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.813403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17580988
• LogD (pH = 7.4): 1.4925175
• Log P: 1.9191275
• 摩尔折射率: 111.9825 cm^3
• 极化性: 39.938602 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -3.79
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3