1-(1-cyclopropylethyl)-5-(2-ethoxyphenyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 316866
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12c([nH]c(n2)c2c(OCC)cccc2)c(nn1C(C1CC1)C)C
• Canonical SMILES: CCOc1ccccc1c1[nH]c2c(n1)n(nc2C)C(C1CC1)C
• InChI: InChI=1S/C18H22N4O/c1-4-23-15-8-6-5-7-14(15)17-19-16-11(2)21-22(18(16)20-17)12(3)13-9-10-13/h5-8,12-13H,4,9-10H2,1-3H3,(H,19,20)
• InChIKey: FBNCVPYESVCBRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.873411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.234592
• LogD (pH = 7.4): 3.2380245
• Log P: 3.2508063
• 摩尔折射率: 111.3397 cm^3
• 极化性: 35.586487 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.92
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8