1-[(5-methylfuran-2-yl)methyl]-5-(2,4,5-trimethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 784645
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c12nc(c3c(cc(c(c3)OC)OC)OC)[nH]c1cnn2Cc1oc(cc1)C
• Canonical SMILES: COc1cc(OC)c(cc1c1[nH]c2c(n1)n(nc2)Cc1ccc(o1)C)OC
• InChI: InChI=1S/C19H20N4O4/c1-11-5-6-12(27-11)10-23-19-14(9-20-23)21-18(22-19)13-7-16(25-3)17(26-4)8-15(13)24-2/h5-9H,10H2,1-4H3,(H,21,22)
• InChIKey: MHLIMIPGTYAYDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-5-(2,4,5-trimethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-5-(2,4,5-trimethoxyphenyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-[(5-methyl-2-furyl)methyl]-5-(2,4,5-trimethoxyphenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.998447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2198524
• LogD (pH = 7.4): 2.2247562
• Log P: 2.2344143
• 摩尔折射率: 120.7184 cm^3
• 极化性: 38.60771 Å^3
• 极化表面积: 87.33 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: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.59
• 极化表面积: 87.33 Å^2
• 可自由旋转的化学键: 10