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

• ChemBase编号: 508384
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c12c(nc(c3c(n(nc3)C)c3ccccc3)[nH]2)n(nc1c1ncccc1)C
• Canonical SMILES: Cn1ncc(c1c1ccccc1)c1[nH]c2c(n1)n(nc2c1ccccn1)C
• InChI: InChI=1S/C20H17N7/c1-26-18(13-8-4-3-5-9-13)14(12-22-26)19-23-17-16(15-10-6-7-11-21-15)25-27(2)20(17)24-19/h3-12H,1-2H3,(H,23,24)
• InChIKey: CCWRPYDEZVNYLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.038949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9106197
• LogD (pH = 7.4): 2.8416576
• Log P: 2.9194872
• 摩尔折射率: 135.328 cm^3
• 极化性: 42.500004 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.47
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5