2-(2,3-dimethoxyphenyl)-1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazole

• ChemBase编号: 681642
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(C(Cc2[nH]nc(c2)C)C)ccn1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nccn1C(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H22N4O2/c1-12-10-14(21-20-12)11-13(2)22-9-8-19-18(22)15-6-5-7-16(23-3)17(15)24-4/h5-10,13H,11H2,1-4H3,(H,20,21)
• InChIKey: WRCMYBZAGGRNQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazole
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]imidazole
• 别名: 5-{2-[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]propyl}-3-methyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 15.167606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9377191
• LogD (pH = 7.4): 2.334772
• Log P: 2.3444428
• 摩尔折射率: 103.9907 cm^3
• 极化性: 35.97495 Å^3
• 极化表面积: 64.96 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.63
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6