5-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 606525
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2n(nc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C17H17N3O5/c21-13-3-1-4-14-15(13)11(9-25-14)16(22)19-5-2-6-20-10(8-19)7-12(18-20)17(23)24/h7,9H,1-6,8H2,(H,23,24)
• InChIKey: OTPLLDZTBYZTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1646166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8229824
• LogD (pH = 7.4): -2.9638348
• Log P: 0.48765862
• 摩尔折射率: 98.9175 cm^3
• 极化性: 32.269894 Å^3
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.29
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 2