3-{5-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 781844
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C21H24N4O3/c1-14-3-5-19-15(9-14)10-16(21(28)22-19)12-24-7-2-8-25-18(13-24)11-17(23-25)4-6-20(26)27/h3,5,9-11H,2,4,6-8,12-13H2,1H3,(H,22,28)(H,26,27)
• InChIKey: HGQPXMBUDGNMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(6-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

理论计算性质

JChem

• Log P: -0.8119965
• 摩尔折射率: 119.9537 cm^3
• 极化性: 40.284767 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.913422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8054129
• LogD (pH = 7.4): -1.0871615

Provided by Chembridge

• Log P: 1.69
• LOG S: -3.42
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2