3-[5-(2,6-dimethylquinoline-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 744339
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1c3c(nc(c1)C)ccc(c3)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C22H24N4O3/c1-14-4-6-20-18(10-14)19(11-15(2)23-20)22(29)25-8-3-9-26-17(13-25)12-16(24-26)5-7-21(27)28/h4,6,10-12H,3,5,7-9,13H2,1-2H3,(H,27,28)
• InChIKey: LJWOBKFQSBFJAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.078837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37536827
• LogD (pH = 7.4): -1.2251599
• Log P: 1.491621
• 摩尔折射率: 120.2585 cm^3
• 极化性: 42.37493 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.92
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4