5-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 541807
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)Nc3ccccc3)CCC2)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C22H22N4O4/c1-14-11-19(27)30-15(2)20(14)22(29)25-9-6-10-26-17(13-25)12-18(24-26)21(28)23-16-7-4-3-5-8-16/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3,(H,23,28)
• InChIKey: ATVIQBXOEAJMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(2,4-dimethyl-6-oxopyran-3-carbonyl)-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)carbonyl]-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.552849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.705422
• LogD (pH = 7.4): 1.7054212
• Log P: 1.7054241
• 摩尔折射率: 125.2628 cm^3
• 极化性: 41.916122 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.33
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 3