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

• ChemBase编号: 773899
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: c12c([nH]nc2CC)CCN(C(=O)CC2C(=O)NC(=O)N2)C1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C13H17N5O3/c1-2-8-7-6-18(4-3-9(7)17-16-8)11(19)5-10-12(20)15-13(21)14-10/h10H,2-6H2,1H3,(H,16,17)(H2,14,15,20,21)
• InChIKey: MVYFTDLYSOJYNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.627901
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2917622
• LogD (pH = 7.4): -1.293648
• Log P: -1.2911073
• 摩尔折射率: 74.0069 cm^3
• 极化性: 27.770746 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: -0.83
• LOG S: -1.93
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3