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

• ChemBase编号: 845227
• 分子式: C19H20F2N4S
• 平均质量: 374.4507064
• 单一同位素质量: 374.1376741
• SMILES: c12c(n[nH]c1CCN(C2)Cc1sc(nc1CC)C)c1cc(c(cc1)F)F
• Canonical SMILES: CCc1nc(sc1CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H20F2N4S/c1-3-16-18(26-11(2)22-16)10-25-7-6-17-13(9-25)19(24-23-17)12-4-5-14(20)15(21)8-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,23,24)
• InChIKey: QLWNZIPMHDUQSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.364459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4445835
• LogD (pH = 7.4): 3.1795292
• Log P: 3.7391703
• 摩尔折射率: 100.0468 cm^3
• 极化性: 38.217243 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.69
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4