1-{4-fluoro-2-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}-1H-pyrazole

• ChemBase编号: 558831
• 分子式: C18H13FN6S
• 平均质量: 364.3994232
• 单一同位素质量: 364.09064367
• SMILES: c12nc(c3c(n4nccc4)ccc(c3)F)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: Fc1ccc(c(c1)c1nc2c([nH]1)cnn2Cc1cccs1)n1cccn1
• InChI: InChI=1S/C18H13FN6S/c19-12-4-5-16(24-7-2-6-20-24)14(9-12)17-22-15-10-21-25(18(15)23-17)11-13-3-1-8-26-13/h1-10H,11H2,(H,22,23)
• InChIKey: XQGNHWDXMZMQSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.036291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5728312
• LogD (pH = 7.4): 3.5801227
• Log P: 3.5890222
• 摩尔折射率: 119.2562 cm^3
• 极化性: 37.795353 Å^3
• 极化表面积: 64.32 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: 4.37
• LOG S: -5.59
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5