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

• ChemBase编号: 326126
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c12nc(c3c(n(nc3)CCC)C)[nH]c1cnn2Cc1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)c1[nH]c2c(n1)n(nc2)Cc1ccccc1
• InChI: InChI=1S/C18H20N6/c1-3-9-23-13(2)15(10-19-23)17-21-16-11-20-24(18(16)22-17)12-14-7-5-4-6-8-14/h4-8,10-11H,3,9,12H2,1-2H3,(H,21,22)
• InChIKey: QJIXWSRVUWIKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-benzyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-5-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-{1-benzyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-5-methyl-1-propylpyrazole
• 别名: 1-benzyl-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: 8.841084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9424272
• LogD (pH = 7.4): 2.9406936
• Log P: 2.954372
• 摩尔折射率: 127.1139 cm^3
• 极化性: 36.441128 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.61
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5