4-({2-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 314146
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2n(Cc3c(onc3C)C)ccn2)c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)c1nccn1Cc1c(C)noc1C)n1cccn1
• InChI: InChI=1S/C19H19N5O2/c1-13-17(14(2)26-22-13)12-23-10-8-20-19(23)16-11-15(25-3)5-6-18(16)24-9-4-7-21-24/h4-11H,12H2,1-3H3
• InChIKey: YLPDFKMOJNULBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.002862
• LogD (pH = 7.4): 2.439649
• Log P: 2.4513195
• 摩尔折射率: 109.6318 cm^3
• 极化性: 37.864346 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.92
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5