4-(4-fluorophenyl)-2-{[3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-thiazole

• ChemBase编号: 817291
• 分子式: C20H17FN4OS
• 平均质量: 380.4385832
• 单一同位素质量: 380.1107104
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(cs1)c1ccc(cc1)F)c1occc1
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCc2c(C1)c(n[nH]2)c1ccco1
• InChI: InChI=1S/C20H17FN4OS/c21-14-5-3-13(4-6-14)17-12-27-19(22-17)11-25-8-7-16-15(10-25)20(24-23-16)18-2-1-9-26-18/h1-6,9,12H,7-8,10-11H2,(H,23,24)
• InChIKey: BXRBVJPTRPAOJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.826527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4763324
• LogD (pH = 7.4): 3.600934
• Log P: 3.6755471
• 摩尔折射率: 102.8693 cm^3
• 极化性: 41.005646 Å^3
• 极化表面积: 57.95 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: 4.2
• LOG S: -4.55
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4