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

• ChemBase编号: 859561
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: c1(c2n(cnc2c2ccccc2)CC2ON=C(C2)CC)c(n(nc1C)C)Cl
• Canonical SMILES: CCC1=NOC(C1)Cn1cnc(c1c1c(C)nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C20H22ClN5O/c1-4-15-10-16(27-24-15)11-26-12-22-18(14-8-6-5-7-9-14)19(26)17-13(2)23-25(3)20(17)21/h5-9,12,16H,4,10-11H2,1-3H3
• InChIKey: FCNXGVUSVZCCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3-ethyl-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 5-{[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}-3-ethyl-4,5-dihydro-1,2-oxazole
• 别名: 5-{[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3-ethyl-4,5-dihydroisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4816418
• LogD (pH = 7.4): 3.576519
• Log P: 3.5778797
• 摩尔折射率: 116.9554 cm^3
• 极化性: 42.946117 Å^3
• 极化表面积: 57.23 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.38
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5