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

• ChemBase编号: 391261
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(n(nc1C)CC)C)Cn1c(c2cc3c(c(c2)OC)OCO3)ncc1
• Canonical SMILES: CCn1nc(c(c1C)Cn1ccnc1c1cc(OC)c2c(c1)OCO2)C
• InChI: InChI=1S/C19H22N4O3/c1-5-23-13(3)15(12(2)21-23)10-22-7-6-20-19(22)14-8-16(24-4)18-17(9-14)25-11-26-18/h6-9H,5,10-11H2,1-4H3
• InChIKey: MLBJXWHRASGMCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8549426
• LogD (pH = 7.4): 2.3909278
• Log P: 2.4088569
• 摩尔折射率: 119.247 cm^3
• 极化性: 37.685356 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: 2.51
• LOG S: -3.93
• 极化表面积: 63.33 Å^2
• 可自由旋转的化学键: 5