1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazole

• ChemBase编号: 357784
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c1(c2n(nc1)cccn2)c1cc(c2nn(Cc3n(cnc3)C)cc2)ccc1
• Canonical SMILES: Cn1cncc1Cn1ccc(n1)c1cccc(c1)c1cnn2c1nccc2
• InChI: InChI=1S/C20H17N7/c1-25-14-21-11-17(25)13-26-9-6-19(24-26)16-5-2-4-15(10-16)18-12-23-27-8-3-7-22-20(18)27/h2-12,14H,13H2,1H3
• InChIKey: UHQCHESAGASWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazole
• IUPAC传统名: 1-[(3-methylimidazol-4-yl)methyl]-3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)pyrazole
• 别名: 3-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9809406
• LogD (pH = 7.4): 2.4455466
• Log P: 2.510814
• 摩尔折射率: 124.919 cm^3
• 极化性: 41.06131 Å^3
• 极化表面积: 65.83 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: 0
• Log P: 2.68
• LOG S: -4.08
• 极化表面积: 65.83 Å^2
• 可自由旋转的化学键: 4