5-(3,5-dimethylfuran-2-carbonyl)-3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 350917
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(cc(o2)C)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1oc(cc1C)C
• InChI: InChI=1S/C20H21N3O3/c1-12-9-13(2)26-19(12)20(24)23-8-7-17-16(11-23)18(22-21-17)14-5-4-6-15(10-14)25-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,21,22)
• InChIKey: KFZBQRAKUHGBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dimethylfuran-2-carbonyl)-3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(3,5-dimethylfuran-2-carbonyl)-3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(3,5-dimethyl-2-furoyl)-3-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.022631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6796353
• LogD (pH = 7.4): 2.679716
• Log P: 2.6797173
• 摩尔折射率: 100.3365 cm^3
• 极化性: 38.21724 Å^3
• 极化表面积: 71.36 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: 3.25
• LOG S: -4.79
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 2