2-(4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}phenoxy)pyrimidine

• ChemBase编号: 563105
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1(c(ncc1)c1ccc(Oc2ncccn2)cc1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)Cn1ccnc1c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C19H18N6O/c1-2-25-14-15(12-23-25)13-24-11-10-20-18(24)16-4-6-17(7-5-16)26-19-21-8-3-9-22-19/h3-12,14H,2,13H2,1H3
• InChIKey: HSPSESGDYDMPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}phenoxy)pyrimidine
• IUPAC传统名: 2-(4-{1-[(1-ethylpyrazol-4-yl)methyl]imidazol-2-yl}phenoxy)pyrimidine
• 别名: 2-(4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}phenoxy)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2704878
• LogD (pH = 7.4): 2.8463597
• Log P: 2.8679261
• 摩尔折射率: 120.1268 cm^3
• 极化性: 37.71337 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: 1.72
• LOG S: -3.19
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6