5-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 609505
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c12c([nH]c(n1)c1n(nc(c1)C)C)c(nn2C1CCCC1)C
• Canonical SMILES: Cc1nn(c(c1)c1[nH]c2c(n1)n(nc2C)C1CCCC1)C
• InChI: InChI=1S/C15H20N6/c1-9-8-12(20(3)18-9)14-16-13-10(2)19-21(15(13)17-14)11-6-4-5-7-11/h8,11H,4-7H2,1-3H3,(H,16,17)
• InChIKey: FSSDFUUAPZUZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-{1-cyclopentyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-dimethylpyrazole
• 别名: 1-cyclopentyl-5-(1,3-dimethyl-1H-pyrazol-5-yl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.631426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6793027
• LogD (pH = 7.4): 1.6666801
• Log P: 1.6884506
• 摩尔折射率: 113.5527 cm^3
• 极化性: 31.544626 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.86
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2