2-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-pyrazol-4-yl]ethan-1-ol

• ChemBase编号: 634830
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)Cn1ncc(c1)CCO
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C17H19N3O2S/c1-12-16(11-20-10-13(7-8-21)9-18-20)19-17(22-12)14-3-5-15(23-2)6-4-14/h3-6,9-10,21H,7-8,11H2,1-2H3
• InChIKey: VIDHFWSSZNVSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-pyrazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrazol-4-yl]ethanol
• 别名: 2-[1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-1H-pyrazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.740971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5227034
• LogD (pH = 7.4): 2.5228012
• Log P: 2.5228024
• 摩尔折射率: 114.3423 cm^3
• 极化性: 35.6172 Å^3
• 极化表面积: 64.08 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.63
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 6