4-hydroxy-3-{2-[4-(pyrimidin-2-yloxy)phenyl]-1H-imidazol-1-yl}benzonitrile

• ChemBase编号: 484886
• 分子式: C20H13N5O2
• 平均质量: 355.34952
• 单一同位素质量: 355.10692468
• SMILES: n1(c(ncc1)c1ccc(Oc2ncccn2)cc1)c1c(ccc(C#N)c1)O
• Canonical SMILES: N#Cc1ccc(c(c1)n1ccnc1c1ccc(cc1)Oc1ncccn1)O
• InChI: InChI=1S/C20H13N5O2/c21-13-14-2-7-18(26)17(12-14)25-11-10-22-19(25)15-3-5-16(6-4-15)27-20-23-8-1-9-24-20/h1-12,26H
• InChIKey: QWLFYNLJXNLDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-{2-[4-(pyrimidin-2-yloxy)phenyl]-1H-imidazol-1-yl}benzonitrile
• IUPAC传统名: 4-hydroxy-3-{2-[4-(pyrimidin-2-yloxy)phenyl]imidazol-1-yl}benzonitrile
• 别名: 4-hydroxy-3-{2-[4-(pyrimidin-2-yloxy)phenyl]-1H-imidazol-1-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 7.959895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1321347
• LogD (pH = 7.4): 3.4506576
• Log P: 3.5692742
• 摩尔折射率: 119.6616 cm^3
• 极化性: 38.662373 Å^3
• 极化表面积: 96.85 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: 6
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.7
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4