5-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-2-(2-methoxyphenyl)-1,3-thiazole

• ChemBase编号: 510610
• 分子式: C19H15N5O2S
• 平均质量: 377.4197
• 单一同位素质量: 377.09464575
• SMILES: c12nc(c3sc(nc3)c3c(OC)cccc3)[nH]c1cnn2Cc1occc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)c1nc2c([nH]1)cnn2Cc1ccco1
• InChI: InChI=1S/C19H15N5O2S/c1-25-15-7-3-2-6-13(15)19-20-10-16(27-19)17-22-14-9-21-24(18(14)23-17)11-12-5-4-8-26-12/h2-10H,11H2,1H3,(H,22,23)
• InChIKey: XXTKSRAJQRKJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-2-(2-methoxyphenyl)-1,3-thiazole
• IUPAC传统名: 5-[1-(furan-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-2-(2-methoxyphenyl)-1,3-thiazole
• 别名: 1-(2-furylmethyl)-5-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.252361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0258765
• LogD (pH = 7.4): 2.9807363
• Log P: 3.030465
• 摩尔折射率: 132.7364 cm^3
• 极化性: 39.87217 Å^3
• 极化表面积: 81.76 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: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.03
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 5