5-(5-chloro-2-methoxyphenyl)-1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 548230
• 分子式: C16H13ClN4OS
• 平均质量: 344.81862
• 单一同位素质量: 344.04985974
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1c1nc2c([nH]1)cnn2Cc1cccs1)Cl
• InChI: InChI=1S/C16H13ClN4OS/c1-22-14-5-4-10(17)7-12(14)15-19-13-8-18-21(16(13)20-15)9-11-3-2-6-23-11/h2-8H,9H2,1H3,(H,19,20)
• InChIKey: YNRMTRSOJFFHJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.93875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7930698
• LogD (pH = 7.4): 3.7958531
• Log P: 3.806875
• 摩尔折射率: 111.9461 cm^3
• 极化性: 35.448574 Å^3
• 极化表面积: 55.73 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: 4.18
• LOG S: -5.28
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4