3-[5-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine

• ChemBase编号: 507720
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12c(nc([nH]2)c2cc3c(OC(C3)(C)C)cc2)n(nc1c1cnccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1ccc2c(c1)CC(O2)(C)C)c1cccnc1
• InChI: InChI=1S/C20H19N5O/c1-20(2)10-14-9-12(6-7-15(14)26-20)18-22-17-16(13-5-4-8-21-11-13)24-25(3)19(17)23-18/h4-9,11H,10H2,1-3H3,(H,22,23)
• InChIKey: HHSBCGMPZYPLSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• IUPAC传统名: 3-[5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-1-methyl-4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• 别名: 5-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(3-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.869907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0743074
• LogD (pH = 7.4): 3.1046777
• Log P: 3.1179194
• 摩尔折射率: 120.6127 cm^3
• 极化性: 40.140816 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.41
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 2