3-(2-methoxyethyl)-5-({5-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole

• ChemBase编号: 624049
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nc(no2)CCOC)c(nn(c1)CC=C)C
• Canonical SMILES: COCCc1noc(n1)Cn1cnc(c1c1cn(nc1C)CC=C)c1ccccc1
• InChI: InChI=1S/C22H24N6O2/c1-4-11-28-13-18(16(2)25-28)22-21(17-8-6-5-7-9-17)23-15-27(22)14-20-24-19(26-30-20)10-12-29-3/h4-9,13,15H,1,10-12,14H2,2-3H3
• InChIKey: ZHHPVGMKIZHBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-({5-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-({5-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-4-phenylimidazol-1-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-{[5-(1-allyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3-(2-methoxyethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9393897
• LogD (pH = 7.4): 3.0580463
• Log P: 3.0598228
• 摩尔折射率: 126.6779 cm^3
• 极化性: 45.49723 Å^3
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.24
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 9