5-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 741234
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(nn2c(c1)CN(C(=O)C1=NNC(=O)CC1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H20N6O3/c26-17-8-7-15(21-22-17)19(28)24-9-4-10-25-14(12-24)11-16(23-25)18(27)20-13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H,20,27)(H,22,26)
• InChIKey: NHLFFOLCXLFKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-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: 11.591882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6162075
• LogD (pH = 7.4): 0.61618334
• Log P: 0.6162083
• 摩尔折射率: 114.2293 cm^3
• 极化性: 38.080566 Å^3
• 极化表面积: 108.69 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: 2
• Log P: 1.05
• LOG S: -2.87
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 3