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

• ChemBase编号: 334990
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2cc(no2)CC(C)C)cn(nc1)C(C)C
• Canonical SMILES: CC(Cc1noc(c1)Cn1cnc(c1c1cnn(c1)C(C)C)c1ccccc1)C
• InChI: InChI=1S/C23H27N5O/c1-16(2)10-20-11-21(29-26-20)14-27-15-24-22(18-8-6-5-7-9-18)23(27)19-12-25-28(13-19)17(3)4/h5-9,11-13,15-17H,10,14H2,1-4H3
• InChIKey: OGVVIMARKQASMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-5-({4-phenyl-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}methyl)-1,2-oxazole
• IUPAC传统名: 5-{[5-(1-isopropylpyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole
• 别名: 3-isobutyl-5-{[5-(1-isopropyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.32813
• LogD (pH = 7.4): 4.4506426
• Log P: 4.4525104
• 摩尔折射率: 126.0583 cm^3
• 极化性: 45.960625 Å^3
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.62
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 7