1-ethyl-4-{[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-1-yl]methyl}-5-methyl-1H-pyrazole

• ChemBase编号: 834645
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c2c(cc3c(c2)OCCCO3)OC)n(Cc2c(n(nc2)CC)C)ccn1
• Canonical SMILES: COc1cc2OCCCOc2cc1c1nccn1Cc1cnn(c1C)CC
• InChI: InChI=1S/C20H24N4O3/c1-4-24-14(2)15(12-22-24)13-23-7-6-21-20(23)16-10-18-19(11-17(16)25-3)27-9-5-8-26-18/h6-7,10-12H,4-5,8-9,13H2,1-3H3
• InChIKey: AQJXLMLERWIZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-1-yl]methyl}-5-methyl-1H-pyrazole
• IUPAC传统名: 1-ethyl-4-{[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]methyl}-5-methylpyrazole
• 别名: 1-ethyl-4-{[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-1-yl]methyl}-5-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8078154
• LogD (pH = 7.4): 2.2170336
• Log P: 2.2273455
• 摩尔折射率: 124.7114 cm^3
• 极化性: 39.60723 Å^3
• 极化表面积: 63.33 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.97
• 极化表面积: 63.33 Å^2
• 可自由旋转的化学键: 5