2-[1-(1-cyclopropylethyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-6-ethoxyphenol

• ChemBase编号: 615944
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c([nH]c(n2)c2c(c(OCC)ccc2)O)c(nn1C(C1CC1)C)C
• Canonical SMILES: CCOc1cccc(c1O)c1[nH]c2c(n1)n(nc2C)C(C1CC1)C
• InChI: InChI=1S/C18H22N4O2/c1-4-24-14-7-5-6-13(16(14)23)17-19-15-10(2)21-22(18(15)20-17)11(3)12-8-9-12/h5-7,11-12,23H,4,8-9H2,1-3H3,(H,19,20)
• InChIKey: QFBJWGDPXFNDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-cyclopropylethyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-6-ethoxyphenol
• IUPAC传统名: 2-[1-(1-cyclopropylethyl)-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl]-6-ethoxyphenol
• 别名: 2-[1-(1-cyclopropylethyl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 8.652883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9321055
• LogD (pH = 7.4): 2.925385
• Log P: 2.947241
• 摩尔折射率: 113.3206 cm^3
• 极化性: 36.181767 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.52
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 5