N-(9H-fluoren-9-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 349174
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(c1nn2c(c1)CNCCC2)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H20N4O/c26-21(19-12-14-13-22-10-5-11-25(14)24-19)23-20-17-8-3-1-6-15(17)16-7-2-4-9-18(16)20/h1-4,6-9,12,20,22H,5,10-11,13H2,(H,23,26)
• InChIKey: RHPRGQZCJXPZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-9H-fluoren-9-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6338825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20267604
• LogD (pH = 7.4): 1.5235496
• Log P: 2.4107502
• 摩尔折射率: 112.56 cm^3
• 极化性: 39.726482 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.21
• LOG S: -4.71
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 2