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

• ChemBase编号: 496868
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1Cc2c(n[nH]c2CC1)C1CCC1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C17H23N5O3/c1-20-13(16(24)21(2)17(20)25)8-14(23)22-7-6-12-11(9-22)15(19-18-12)10-4-3-5-10/h10,13H,3-9H2,1-2H3,(H,18,19)
• InChIKey: YRKWBJSHMKKOJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.962527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32035777
• LogD (pH = 7.4): -0.31993172
• Log P: -0.31992614
• 摩尔折射率: 91.1736 cm^3
• 极化性: 34.362976 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -0.43
• LOG S: -2.66
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3