5-[1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-phenyl-1H-pyrazole

• ChemBase编号: 422913
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c12nc(c3n(ncc3)c3ccccc3)[nH]c1cnn2CC1CC1
• Canonical SMILES: c1ccc(cc1)n1nccc1c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C17H16N6/c1-2-4-13(5-3-1)23-15(8-9-18-23)16-20-14-10-19-22(17(14)21-16)11-12-6-7-12/h1-5,8-10,12H,6-7,11H2,(H,20,21)
• InChIKey: VVUMVLCBDYHRKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.682695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5022035
• LogD (pH = 7.4): 2.4901402
• Log P: 2.5095441
• 摩尔折射率: 109.3568 cm^3
• 极化性: 34.7082 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: 3.93
• LOG S: -4.77
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4