1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazole

• ChemBase编号: 376738
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2n(ccn2)CCn2nc(cc2C)C)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1CCn1nc(cc1C)C
• InChI: InChI=1S/C20H24N4O/c1-14-11-15(2)24(22-14)10-9-23-8-7-21-20(23)18-12-16-5-4-6-17(16)13-19(18)25-3/h7-8,11-13H,4-6,9-10H2,1-3H3
• InChIKey: LDOLQADZBWHEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazole
• IUPAC传统名: 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazole
• 别名: 1-{2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0648124
• LogD (pH = 7.4): 3.5021589
• Log P: 3.513749
• 摩尔折射率: 121.0891 cm^3
• 极化性: 38.017456 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.67
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5