4-{[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 517531
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(c(n(nc1C)C(C)C)C)Cn1c(c2c(ccc(c2)F)OC)ncc1
• Canonical SMILES: COc1ccc(cc1c1nccn1Cc1c(C)nn(c1C)C(C)C)F
• InChI: InChI=1S/C19H23FN4O/c1-12(2)24-14(4)17(13(3)22-24)11-23-9-8-21-19(23)16-10-15(20)6-7-18(16)25-5/h6-10,12H,11H2,1-5H3
• InChIKey: AAQFCUMEICULJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 4-{[2-(5-fluoro-2-methoxyphenyl)imidazol-1-yl]methyl}-1-isopropyl-3,5-dimethylpyrazole
• 别名: 4-{[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]methyl}-1-isopropyl-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 极化性: 36.713524 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.953742
• LogD (pH = 7.4): 3.335835
• Log P: 3.3449004
• 摩尔折射率: 118.1153 cm^3

Provided by Chembridge

• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.33