1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole

• ChemBase编号: 864745
• 分子式: C22H21N7
• 平均质量: 383.44904
• 单一同位素质量: 383.18584371
• SMILES: c1(c2n(cnc2c2ccccc2)C(Cc2[nH]nc(c2)C)C)c2n(nc1)cccn2
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1cnc(c1c1cnn2c1nccc2)c1ccccc1)C
• InChI: InChI=1S/C22H21N7/c1-15-11-18(27-26-15)12-16(2)28-14-24-20(17-7-4-3-5-8-17)21(28)19-13-25-29-10-6-9-23-22(19)29/h3-11,13-14,16H,12H2,1-2H3,(H,26,27)
• InChIKey: JKVHJYOJWUFDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole
• IUPAC传统名: 1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazole
• 别名: 3-{1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.167553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8314455
• LogD (pH = 7.4): 2.9138708
• Log P: 2.915044
• 摩尔折射率: 123.4562 cm^3
• 极化性: 44.677944 Å^3
• 极化表面积: 76.69 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: 2.96
• LOG S: -4.52
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5