3-(4-fluorophenyl)-4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase编号: 706299
• 分子式: C18H13FN6S
• 平均质量: 364.3994232
• 单一同位素质量: 364.09064367
• SMILES: c12nc(c3c(n[nH]c3)c3ccc(cc3)F)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C18H13FN6S/c19-12-5-3-11(4-6-12)16-14(8-20-24-16)17-22-15-9-21-25(18(15)23-17)10-13-2-1-7-26-13/h1-9H,10H2,(H,20,24)(H,22,23)
• InChIKey: TVZXITAGEYGCFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• IUPAC传统名: 3-(4-fluorophenyl)-4-[1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• 别名: 5-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.676266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.831047
• LogD (pH = 7.4): 3.8207529
• Log P: 3.8404632
• 摩尔折射率: 119.3461 cm^3
• 极化性: 38.472294 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 3.84
• LOG S: -5.13
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5