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

• ChemBase编号: 582866
• 分子式: C20H21FN4S
• 平均质量: 368.4709432
• 单一同位素质量: 368.14709591
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc2c(s1)CCCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H21FN4S/c21-15-6-2-1-5-13(15)20-14-11-25(10-9-16(14)23-24-20)12-19-22-17-7-3-4-8-18(17)26-19/h1-2,5-6H,3-4,7-12H2,(H,23,24)
• InChIKey: PGQXRMNFPFCSTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.069668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9326959
• LogD (pH = 7.4): 3.9803474
• Log P: 4.0408344
• 摩尔折射率: 102.7107 cm^3
• 极化性: 39.660732 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.57
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3