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

• ChemBase编号: 517667
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c12c(n[nH]c1CCN(C2)Cc1sc(cc1)C1OCCC1)c1occc1
• Canonical SMILES: C1COC(C1)c1ccc(s1)CN1CCc2c(C1)c(n[nH]2)c1ccco1
• InChI: InChI=1S/C19H21N3O2S/c1-3-16(23-9-1)18-6-5-13(25-18)11-22-8-7-15-14(12-22)19(21-20-15)17-4-2-10-24-17/h2,4-6,10,16H,1,3,7-9,11-12H2,(H,20,21)
• InChIKey: WSPDPAXDHIABFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.826555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1724156
• LogD (pH = 7.4): 2.8058188
• Log P: 3.1544724
• 摩尔折射率: 98.8056 cm^3
• 极化性: 38.61468 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: -3.52
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 4