1-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]propyl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 566974
• 分子式: C18H20F2N4O
• 平均质量: 346.3744064
• 单一同位素质量: 346.16051772
• SMILES: c1(c2c(c(ccc2OC)F)F)n(C(Cn2nc(cc2C)C)C)ccn1
• Canonical SMILES: COc1ccc(c(c1c1nccn1C(Cn1nc(cc1C)C)C)F)F
• InChI: InChI=1S/C18H20F2N4O/c1-11-9-12(2)24(22-11)10-13(3)23-8-7-21-18(23)16-15(25-4)6-5-14(19)17(16)20/h5-9,13H,10H2,1-4H3
• InChIKey: VCZRMOMVIXMNSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]propyl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{2-[2-(2,3-difluoro-6-methoxyphenyl)imidazol-1-yl]propyl}-3,5-dimethylpyrazole
• 别名: 1-{2-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]propyl}-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): 2.985656
• LogD (pH = 7.4): 3.2041986
• Log P: 3.2080421
• 摩尔折射率: 113.0595 cm^3
• 极化性: 34.585106 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.01
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5