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

• ChemBase编号: 710449
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c12c(n[nH]c1CCN(C2)Cc1sc(cc1)C1OCCCC1)c1occc1
• Canonical SMILES: C1CCC(OC1)c1ccc(s1)CN1CCc2c(C1)c(n[nH]2)c1ccco1
• InChI: InChI=1S/C20H23N3O2S/c1-2-10-24-17(4-1)19-7-6-14(26-19)12-23-9-8-16-15(13-23)20(22-21-16)18-5-3-11-25-18/h3,5-7,11,17H,1-2,4,8-10,12-13H2,(H,21,22)
• InChIKey: KNFWWKADLBKFKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-5-{[5-(oxan-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-(oxan-2-yl)thiophen-2-yl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2-furyl)-5-{[5-(tetrahydro-2H-pyran-2-yl)-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): 1.6169798
• LogD (pH = 7.4): 3.2503848
• Log P: 3.599041
• 摩尔折射率: 103.4066 cm^3
• 极化性: 40.456005 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: 3.63
• LOG S: -3.98
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 4