5-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 418434
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c1(nn2c(c1)CN(C(=O)C(c1n[nH]c(=O)c3c1cccc3)C)CCC2)C(=O)O
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H19N5O4/c1-11(16-13-5-2-3-6-14(13)17(25)21-20-16)18(26)23-7-4-8-24-12(10-23)9-15(22-24)19(27)28/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,21,25)(H,27,28)
• InChIKey: FKOOGHYKQPMBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-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: 3.165172
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.395783
• LogD (pH = 7.4): -2.53672
• Log P: 0.91486067
• 摩尔折射率: 111.7046 cm^3
• 极化性: 37.201736 Å^3
• 极化表面积: 116.89 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: 6
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.23
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3