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

• ChemBase编号: 824215
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c2n(C(Cn3nc(cc3C)C)C)ccn2)nc(oc1)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)CC(n1ccnc1c1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H21N5O/c1-14-11-15(2)25(23-14)12-16(3)24-10-9-21-19(24)18-13-26-20(22-18)17-7-5-4-6-8-17/h4-11,13,16H,12H2,1-3H3
• InChIKey: ZKVPVLCBJUKQHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3519874
• LogD (pH = 7.4): 3.4316921
• Log P: 3.4328215
• 摩尔折射率: 131.6025 cm^3
• 极化性: 38.976162 Å^3
• 极化表面积: 61.67 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: 0
• Log P: 3.17
• LOG S: -4.44
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5