7-methyl-4-{2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-2H-chromen-2-one

• ChemBase编号: 599916
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1c2c(oc(=O)c1)cc(cc2)C)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C21H23N3O3/c1-12(2)21-16-11-24(7-6-17(16)22-23-21)19(25)9-14-10-20(26)27-18-8-13(3)4-5-15(14)18/h4-5,8,10,12H,6-7,9,11H2,1-3H3,(H,22,23)
• InChIKey: HUQYFPGSTMFNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-2H-chromen-2-one
• IUPAC传统名: 4-(2-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-7-methylchromen-2-one
• 别名: 4-[2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-7-methyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 14.407062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.495163
• LogD (pH = 7.4): 2.4956434
• Log P: 2.4956496
• 摩尔折射率: 104.1442 cm^3
• 极化性: 38.996243 Å^3
• 极化表面积: 75.29 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: 3.21
• LOG S: -4.61
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3