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

• ChemBase编号: 566950
• 分子式: C14H20N4
• 平均质量: 244.3354
• 单一同位素质量: 244.16879666
• SMILES: c12nc([nH]c1cnn2CC1CC1)C(CC=C)(C)C
• Canonical SMILES: C=CCC(c1[nH]c2c(n1)n(nc2)CC1CC1)(C)C
• InChI: InChI=1S/C14H20N4/c1-4-7-14(2,3)13-16-11-8-15-18(12(11)17-13)9-10-5-6-10/h4,8,10H,1,5-7,9H2,2-3H3,(H,16,17)
• InChIKey: WVZHTVUZUJXOMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.078556
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8426678
• LogD (pH = 7.4): 2.9836988
• Log P: 2.9867046
• 摩尔折射率: 83.4052 cm^3
• 极化性: 28.075502 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.03
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5