(2-{3-[3-(5-fluoro-2-methoxyphenyl)phenyl]-1H-pyrazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 469771
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: n1c(ccn1CCN(C)C)c1cc(c2c(ccc(c2)F)OC)ccc1
• Canonical SMILES: COc1ccc(cc1c1cccc(c1)c1ccn(n1)CCN(C)C)F
• InChI: InChI=1S/C20H22FN3O/c1-23(2)11-12-24-10-9-19(22-24)16-6-4-5-15(13-16)18-14-17(21)7-8-20(18)25-3/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: IJFLDAFGJWHOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[3-(5-fluoro-2-methoxyphenyl)phenyl]-1H-pyrazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{3-[3-(5-fluoro-2-methoxyphenyl)phenyl]pyrazol-1-yl}ethyl)dimethylamine
• 别名: 2-[3-(5'-fluoro-2'-methoxy-3-biphenylyl)-1H-pyrazol-1-yl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0586102
• LogD (pH = 7.4): 2.763568
• Log P: 4.085082
• 摩尔折射率: 109.5605 cm^3
• 极化性: 40.05908 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.21
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6