3-(furan-2-yl)-5-[(6-methoxy-2H-chromen-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 652033
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(n[nH]c1CCN(C2)CC1=Cc2c(OC1)ccc(c2)OC)c1occc1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCc2c(C1)c(n[nH]2)c1ccco1
• InChI: InChI=1S/C21H21N3O3/c1-25-16-4-5-19-15(10-16)9-14(13-27-19)11-24-7-6-18-17(12-24)21(23-22-18)20-3-2-8-26-20/h2-5,8-10H,6-7,11-13H2,1H3,(H,22,23)
• InChIKey: HUDWKIFUOMULGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-5-[(6-methoxy-2H-chromen-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(furan-2-yl)-5-[(6-methoxy-2H-chromen-3-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2-furyl)-5-[(6-methoxy-2H-chromen-3-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.826573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6824998
• LogD (pH = 7.4): 2.2597542
• Log P: 2.5435505
• 摩尔折射率: 104.3937 cm^3
• 极化性: 40.4621 Å^3
• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.88
• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 4