3-ethyl-5-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 845494
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1ccc(o1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H23N3O2/c1-3-18-17-13-23(11-10-19(17)22-21-18)12-16-8-9-20(25-16)14-4-6-15(24-2)7-5-14/h4-9H,3,10-13H2,1-2H3,(H,21,22)
• InChIKey: YEEWKBIHGLRIQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.792402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84046835
• LogD (pH = 7.4): 2.5317867
• Log P: 2.9761958
• 摩尔折射率: 99.2844 cm^3
• 极化性: 38.755203 Å^3
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -3.97
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5