4-methyl-1-[2-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 524273
• 分子式: C20H18N8
• 平均质量: 370.41052
• 单一同位素质量: 370.16544262
• SMILES: c1(c2n(nc1)cccn2)c1c(ncn1CCn1nnc(c1)C)c1ccccc1
• Canonical SMILES: Cc1nnn(c1)CCn1cnc(c1c1cnn2c1nccc2)c1ccccc1
• InChI: InChI=1S/C20H18N8/c1-15-13-27(25-24-15)11-10-26-14-22-18(16-6-3-2-4-7-16)19(26)17-12-23-28-9-5-8-21-20(17)28/h2-9,12-14H,10-11H2,1H3
• InChIKey: IGVSEBNXBMCCQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2555077
• LogD (pH = 7.4): 2.337382
• Log P: 2.338556
• 摩尔折射率: 127.3439 cm^3
• 极化性: 41.93359 Å^3
• 极化表面积: 78.72 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.56
• 极化表面积: 78.72 Å^2
• 可自由旋转的化学键: 5