N5-tert-butyl-N2-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide

• ChemBase编号: 562692
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)NC(C)(C)C)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)NC(C)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-19(2,3)21-18(26)23-10-7-11-24-15(13-23)12-16(22-24)17(25)20-14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: DUOZBCSBQYPJRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-tert-butyl-N2-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide
• IUPAC传统名: N5-tert-butyl-N2-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide
• 别名: N~5~-(tert-butyl)-N~2~-phenyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2,5(6H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.548848
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7996576
• LogD (pH = 7.4): 1.7996553
• Log P: 1.7996582
• 摩尔折射率: 113.0897 cm^3
• 极化性: 37.95329 Å^3
• 极化表面积: 79.26 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: 1.74
• LOG S: -3.27
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3