5-(furan-3-ylmethyl)-3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 544247
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cocc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cocc1
• InChI: InChI=1S/C18H19N3O2/c1-22-15-4-2-3-14(9-15)18-16-11-21(7-5-17(16)19-20-18)10-13-6-8-23-12-13/h2-4,6,8-9,12H,5,7,10-11H2,1H3,(H,19,20)
• InChIKey: BLFFWAPZAIVXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-3-ylmethyl)-3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(furan-3-ylmethyl)-3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(3-furylmethyl)-3-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.348898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6241671
• LogD (pH = 7.4): 2.2910242
• Log P: 2.6901379
• 摩尔折射率: 89.939 cm^3
• 极化性: 35.145782 Å^3
• 极化表面积: 54.29 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -2.76
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 3