2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 776362
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cc1c3c(oc1)cc(cc3C)C)C2)c1c[nH]nc1
• Canonical SMILES: Cc1cc(C)c2c(c1)occ2CC(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C21H21N5O2/c1-12-5-13(2)20-14(11-28-18(20)6-12)7-19(27)26-4-3-16-17(10-26)25-21(24-16)15-8-22-23-9-15/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: GTPWKHQJHTXTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0752914
• LogD (pH = 7.4): 2.1833303
• Log P: 2.1849873
• 摩尔折射率: 117.0364 cm^3
• 极化性: 41.400387 Å^3
• 极化表面积: 90.81 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: 2
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3