N-(9H-fluoren-9-yl)-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 856973
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H20N4O/c1-24-10-11-25-14(13-24)12-19(23-25)21(26)22-20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-9,12,20H,10-11,13H2,1H3,(H,22,26)
• InChIKey: JIKPMUWWZKAYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-9H-fluoren-9-yl-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.633082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2456498
• LogD (pH = 7.4): 2.7226167
• Log P: 2.7338383
• 摩尔折射率: 112.9893 cm^3
• 极化性: 39.7264 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2