1-benzyl-5-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 430976
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c12c([nH]c(n1)C1CCCC1)c(nn2Cc1ccccc1)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)C1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C17H20N4/c1-12-15-17(19-16(18-15)14-9-5-6-10-14)21(20-12)11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,18,19)
• InChIKey: NIIRRFXCUPNQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-benzyl-5-cyclopentyl-3-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-benzyl-5-cyclopentyl-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 10.074935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1651592
• LogD (pH = 7.4): 3.3424852
• Log P: 3.3462186
• 摩尔折射率: 94.32 cm^3
• 极化性: 32.313526 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: 4.29
• LOG S: -4.91
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3