5-[2-(1H-pyrazol-1-yl)butanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 834481
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(nn2c(c1)CN(C(=O)C(n1nccc1)CC)CCC2)C(=O)O
• Canonical SMILES: CCC(C(=O)N1CCCn2c(C1)cc(n2)C(=O)O)n1cccn1
• InChI: InChI=1S/C15H19N5O3/c1-2-13(20-7-3-5-16-20)14(21)18-6-4-8-19-11(10-18)9-12(17-19)15(22)23/h3,5,7,9,13H,2,4,6,8,10H2,1H3,(H,22,23)
• InChIKey: DLTQOKLEOBXVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1H-pyrazol-1-yl)butanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[2-(pyrazol-1-yl)butanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[2-(1H-pyrazol-1-yl)butanoyl]-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: 3.1872041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6957427
• LogD (pH = 7.4): -2.836504
• Log P: 0.35620016
• 摩尔折射率: 104.8536 cm^3
• 极化性: 31.178873 Å^3
• 极化表面积: 93.25 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: 0.38
• LOG S: -1.83
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4