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

• ChemBase编号: 471099
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(cnc1c1ccccc1)CC1ON=C(C1)CC)CCn1nc(cc1C)C
• Canonical SMILES: CCC1=NOC(C1)Cn1cnc(c1CCn1nc(cc1C)C)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-4-19-13-20(28-25-19)14-26-15-23-22(18-8-6-5-7-9-18)21(26)10-11-27-17(3)12-16(2)24-27/h5-9,12,15,20H,4,10-11,13-14H2,1-3H3
• InChIKey: HOQFBELBTNMJSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}methyl)-3-ethyl-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 5-({5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylimidazol-1-yl}methyl)-3-ethyl-4,5-dihydro-1,2-oxazole
• 别名: 5-({5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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): 3.048941
• LogD (pH = 7.4): 3.5785506
• Log P: 3.5955932
• 摩尔折射率: 121.641 cm^3
• 极化性: 43.21055 Å^3
• 极化表面积: 57.23 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: 2.71
• LOG S: -4.27
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7