[(2-fluoro-5-methoxyphenyl)methyl]({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 447786
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: n1(c(c(cn1)C(NCc1c(ccc(c1)OC)F)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cc(OC)ccc1F)C
• InChI: InChI=1S/C21H24FN3O2/c1-14(23-12-16-11-19(27-4)9-10-21(16)22)20-13-24-25(15(20)2)17-5-7-18(26-3)8-6-17/h5-11,13-14,23H,12H2,1-4H3
• InChIKey: NMMGADBKSOQELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-5-methoxyphenyl)methyl]({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(2-fluoro-5-methoxyphenyl)methyl]({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (2-fluoro-5-methoxybenzyl){1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4934107
• LogD (pH = 7.4): 3.21052
• Log P: 3.785382
• 摩尔折射率: 104.9916 cm^3
• 极化性: 40.485733 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.42
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5