5-[(6,7-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 719169
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: COc1cc2cc(CN3CCCn4c(C3)cc(n4)C#N)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C20H21N5O3/c1-27-18-7-13-6-14(20(26)22-17(13)9-19(18)28-2)11-24-4-3-5-25-16(12-24)8-15(10-21)23-25/h6-9H,3-5,11-12H2,1-2H3,(H,22,26)
• InChIKey: GEARMMOIRHATAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6,7-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[(6,7-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.651083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39629924
• LogD (pH = 7.4): 1.094654
• Log P: 1.3080413
• 摩尔折射率: 117.7037 cm^3
• 极化性: 39.3736 Å^3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.45
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4