2-methoxy-5-{1-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 595618
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1(c(c2cnc(nc2)OC)ncc1)C(Cn1nccc1)c1ccccc1
• Canonical SMILES: COc1ncc(cn1)c1nccn1C(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C19H18N6O/c1-26-19-21-12-16(13-22-19)18-20-9-11-25(18)17(14-24-10-5-8-23-24)15-6-3-2-4-7-15/h2-13,17H,14H2,1H3
• InChIKey: XFSGGVDVWIFVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{1-[1-phenyl-2-(pyrazol-1-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-methoxy-5-{1-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3543997
• LogD (pH = 7.4): 2.7067184
• Log P: 2.7146475
• 摩尔折射率: 119.3598 cm^3
• 极化性: 37.66794 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.57
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6