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

• ChemBase编号: 533073
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c12c(nc(c3c(n(nc3)CCC)C)[nH]2)n(nc1C1CC1)C
• Canonical SMILES: CCCn1ncc(c1C)c1[nH]c2c(n1)n(nc2C1CC1)C
• InChI: InChI=1S/C15H20N6/c1-4-7-21-9(2)11(8-16-21)14-17-13-12(10-5-6-10)19-20(3)15(13)18-14/h8,10H,4-7H2,1-3H3,(H,17,18)
• InChIKey: ZRCFUPVGVIRQOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.675061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1274722
• LogD (pH = 7.4): 2.1212478
• Log P: 2.1410654
• 摩尔折射率: 114.492 cm^3
• 极化性: 31.551798 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.45
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4