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

• ChemBase编号: 756285
• 分子式: C16H16ClN3O2
• 平均质量: 317.77014
• 单一同位素质量: 317.09310445
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)Cn1ncc(c1)CCO
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H16ClN3O2/c1-11-15(10-20-9-12(5-6-21)8-18-20)19-16(22-11)13-3-2-4-14(17)7-13/h2-4,7-9,21H,5-6,10H2,1H3
• InChIKey: GNQFFHMDFFITAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazol-4-yl)ethanol
• 别名: 2-(1-{[2-(3-chlorophenyl)-5-methyl-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): 2.4985313
• LogD (pH = 7.4): 2.4986286
• Log P: 2.49863
• 摩尔折射率: 106.3882 cm^3
• 极化性: 32.617664 Å^3
• 极化表面积: 64.08 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.5
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5