1,5-dimethyl-2-phenyl-4-(1-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 730495
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(c2n(C(c3nc(no3)C(C)C)C)ccn2)c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: CC(c1noc(n1)C(n1ccnc1c1c(C)n(n(c1=O)c1ccccc1)C)C)C
• InChI: InChI=1S/C21H24N6O2/c1-13(2)18-23-20(29-24-18)15(4)26-12-11-22-19(26)17-14(3)25(5)27(21(17)28)16-9-7-6-8-10-16/h6-13,15H,1-5H3
• InChIKey: RFVUMEUAFXXIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-(1-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{1-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]imidazol-2-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{1-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6775913
• LogD (pH = 7.4): 3.6794648
• Log P: 3.6794887
• 摩尔折射率: 111.073 cm^3
• 极化性: 41.142487 Å^3
• 极化表面积: 80.29 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: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.33
• 极化表面积: 83.67 Å^2
• 可自由旋转的化学键: 5