5-(3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-oxopropyl)imidazolidine-2,4-dione

• ChemBase编号: 552460
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c12c([nH]nc2CC)CCN(C1)C(=O)CCC1C(=O)NC(=O)N1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C14H19N5O3/c1-2-9-8-7-19(6-5-10(8)18-17-9)12(20)4-3-11-13(21)16-14(22)15-11/h11H,2-7H2,1H3,(H,17,18)(H2,15,16,21,22)
• InChIKey: UWBIYYXOLZMWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-oxopropyl)imidazolidine-2,4-dione
• 别名: 5-[3-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-3-oxopropyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.635485
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0031005
• LogD (pH = 7.4): -1.0049431
• Log P: -1.0024462
• 摩尔折射率: 78.7619 cm^3
• 极化性: 29.594069 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.18
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4