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

• ChemBase编号: 576228
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c12nc(c3c(cc(c(c3)OC)OC)OC)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: COc1cc(OC)c(cc1c1[nH]c2c(n1)n(nc2)Cc1cccs1)OC
• InChI: InChI=1S/C18H18N4O3S/c1-23-14-8-16(25-3)15(24-2)7-12(14)17-20-13-9-19-22(18(13)21-17)10-11-5-4-6-26-11/h4-9H,10H2,1-3H3,(H,20,21)
• InChIKey: LOESWWHAKBNUJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.000847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.872678
• LogD (pH = 7.4): 2.8778777
• Log P: 2.887488
• 摩尔折射率: 120.0677 cm^3
• 极化性: 38.626476 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.58
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 6