1-{4-fluoro-2-[1-(2-methoxy-2-methylpropyl)-1H-imidazol-2-yl]phenyl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 552579
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: n1(c2c(c3n(CC(OC)(C)C)ccn3)cc(cc2)F)nc(cc1C)C
• Canonical SMILES: COC(Cn1ccnc1c1cc(F)ccc1n1nc(cc1C)C)(C)C
• InChI: InChI=1S/C19H23FN4O/c1-13-10-14(2)24(22-13)17-7-6-15(20)11-16(17)18-21-8-9-23(18)12-19(3,4)25-5/h6-11H,12H2,1-5H3
• InChIKey: ADJIIKSRIKDIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-fluoro-2-[1-(2-methoxy-2-methylpropyl)-1H-imidazol-2-yl]phenyl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{4-fluoro-2-[1-(2-methoxy-2-methylpropyl)imidazol-2-yl]phenyl}-3,5-dimethylpyrazole
• 别名: 1-{4-fluoro-2-[1-(2-methoxy-2-methylpropyl)-1H-imidazol-2-yl]phenyl}-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): 2.8619533
• LogD (pH = 7.4): 3.3010988
• Log P: 3.3128502
• 摩尔折射率: 107.4309 cm^3
• 极化性: 37.48077 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: 3.7
• LOG S: -4.86
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5