1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-imidazole

• ChemBase编号: 835518
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n(nc(c1)C)C)Cn1c(c2cc(c(c(c2)OC)OC)OC)ncc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nccn1Cc1cc(nn1C)C
• InChI: InChI=1S/C18H22N4O3/c1-12-8-14(21(2)20-12)11-22-7-6-19-18(22)13-9-15(23-3)17(25-5)16(10-13)24-4/h6-10H,11H2,1-5H3
• InChIKey: OZPOZXNKEOSPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-imidazole
• IUPAC传统名: 1-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(3,4,5-trimethoxyphenyl)imidazole
• 别名: 1,3-dimethyl-5-{[2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]methyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2806246
• LogD (pH = 7.4): 1.8160231
• Log P: 1.8339127
• 摩尔折射率: 116.3857 cm^3
• 极化性: 36.650784 Å^3
• 极化表面积: 63.33 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.3
• 极化表面积: 63.33 Å^2
• 可自由旋转的化学键: 6