1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 330776
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)C=C(C)C)C(c1n(ncc1)C)COC
• Canonical SMILES: COCC(n1cnc(c1C=C(C)C)c1ccccc1)c1ccnn1C
• InChI: InChI=1S/C20H24N4O/c1-15(2)12-18-20(16-8-6-5-7-9-16)21-14-24(18)19(13-25-4)17-10-11-22-23(17)3/h5-12,14,19H,13H2,1-4H3
• InChIKey: LRAPRJFUYPSGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-5-(2-methylprop-1-en-1-yl)-4-phenylimidazole
• 别名: 5-{2-methoxy-1-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1912932
• LogD (pH = 7.4): 3.4776232
• Log P: 3.483353
• 摩尔折射率: 112.3002 cm^3
• 极化性: 39.62209 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.34
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6