1-(cyclopropylmethyl)-5-(2-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 609835
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: c12nc([nH]c1cnn2CC1CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C15H16N4/c1-10-4-2-3-5-12(10)14-17-13-8-16-19(15(13)18-14)9-11-6-7-11/h2-5,8,11H,6-7,9H2,1H3,(H,17,18)
• InChIKey: DZPVQSRSHFEODJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.331102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9858954
• LogD (pH = 7.4): 3.0122998
• Log P: 3.0171459
• 摩尔折射率: 96.1588 cm^3
• 极化性: 29.396276 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.19
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3