methyl 5-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 467324
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H20N4O4/c1-10-7-11(2)18-15(22)14(10)16(23)20-5-4-6-21-12(9-20)8-13(19-21)17(24)25-3/h7-8H,4-6,9H2,1-3H3,(H,18,22)
• InChIKey: NSJGUSPNARLOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.033855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15995686
• LogD (pH = 7.4): -0.16004452
• Log P: -0.15995513
• 摩尔折射率: 103.7795 cm^3
• 极化性: 34.22184 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: 0.24
• LOG S: -3.23
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 3