2-[1-methyl-5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine

• ChemBase编号: 417361
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c12c(nc(c3c(n(nc3)CCC)C)[nH]2)n(nc1c1ncccc1)C
• Canonical SMILES: CCCn1ncc(c1C)c1[nH]c2c(n1)n(nc2c1ccccn1)C
• InChI: InChI=1S/C17H19N7/c1-4-9-24-11(2)12(10-19-24)16-20-15-14(13-7-5-6-8-18-13)22-23(3)17(15)21-16/h5-8,10H,4,9H2,1-3H3,(H,20,21)
• InChIKey: OIUSYOJHESPNSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• IUPAC传统名: 2-[1-methyl-5-(5-methyl-1-propylpyrazol-4-yl)-4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• 别名: 1-methyl-5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-3-(2-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.167772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4208252
• LogD (pH = 7.4): 2.371574
• Log P: 2.4311526
• 摩尔折射率: 124.7366 cm^3
• 极化性: 36.92255 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.82
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4