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

• ChemBase编号: 684724
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: COC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C19H22N4O4/c1-27-19(26)16-10-13-11-22(7-4-8-23(13)21-16)18(25)14-9-12-5-2-3-6-15(12)20-17(14)24/h9-10H,2-8,11H2,1H3,(H,20,24)
• InChIKey: PSCVLBHRUOELDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(2-oxo-1,2,5,6,7,8-hexahydroquinolin-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: 10.963366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34340808
• LogD (pH = 7.4): 0.34330487
• Log P: 0.34341004
• 摩尔折射率: 111.1023 cm^3
• 极化性: 37.16823 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: 0.82
• LOG S: -2.6
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 3