4-{[2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 531556
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2cc3c(cc2OCC)CCC3)n(Cc2c(n(nc2)C)C)ccn1
• Canonical SMILES: CCOc1cc2CCCc2cc1c1nccn1Cc1cnn(c1C)C
• InChI: InChI=1S/C20H24N4O/c1-4-25-19-11-16-7-5-6-15(16)10-18(19)20-21-8-9-24(20)13-17-12-22-23(3)14(17)2/h8-12H,4-7,13H2,1-3H3
• InChIKey: QWJSORKGYGILGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-1,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-{[2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]methyl}-1,5-dimethylpyrazole
• 别名: 4-{[2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-1,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2294378
• LogD (pH = 7.4): 3.6510375
• Log P: 3.661939
• 摩尔折射率: 121.7698 cm^3
• 极化性: 38.097065 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: 3.07
• LOG S: -4.28
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5