2-methoxy-5-{1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 509846
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c1(n(c2ccc(c3[nH]ncc3)cc2)ccn1)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1nccn1c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C17H14N6O/c1-24-17-19-10-13(11-20-17)16-18-8-9-23(16)14-4-2-12(3-5-14)15-6-7-21-22-15/h2-11H,1H3,(H,21,22)
• InChIKey: KEJZGFVTAUYUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{1-[4-(2H-pyrazol-3-yl)phenyl]imidazol-2-yl}pyrimidine
• 别名: 2-methoxy-5-{1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 12.446142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9828635
• LogD (pH = 7.4): 2.225707
• Log P: 2.2301955
• 摩尔折射率: 110.8826 cm^3
• 极化性: 36.189144 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 2.97
• LOG S: -4.06
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4