1-[5-methoxy-2-(2-methyl-1H-imidazol-4-yl)phenyl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 339765
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: n1(c2c(c3nc([nH]c3)C)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)n1nc(cc1C)C)c1c[nH]c(n1)C
• InChI: InChI=1S/C16H18N4O/c1-10-7-11(2)20(19-10)16-8-13(21-4)5-6-14(16)15-9-17-12(3)18-15/h5-9H,1-4H3,(H,17,18)
• InChIKey: MASPVBJRQAKKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-(2-methyl-1H-imidazol-4-yl)phenyl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[5-methoxy-2-(2-methyl-1H-imidazol-4-yl)phenyl]-3,5-dimethylpyrazole
• 别名: 1-[5-methoxy-2-(2-methyl-1H-imidazol-4-yl)phenyl]-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.080485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3817577
• LogD (pH = 7.4): 2.2265635
• Log P: 2.269995
• 摩尔折射率: 82.7838 cm^3
• 极化性: 33.005028 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.04
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3