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

• ChemBase编号: 681916
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c12nc(c3cn(nc3C)c3ccccc3)[nH]c1cnn2C1CCCC1
• Canonical SMILES: Cc1nn(cc1c1[nH]c2c(n1)n(nc2)C1CCCC1)c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-13-16(12-24(23-13)14-7-3-2-4-8-14)18-21-17-11-20-25(19(17)22-18)15-9-5-6-10-15/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3,(H,21,22)
• InChIKey: WPTRRZYNLAKJQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.746993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2842224
• LogD (pH = 7.4): 3.2781818
• Log P: 3.2950377
• 摩尔折射率: 118.542 cm^3
• 极化性: 38.324482 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.2
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3