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

• ChemBase编号: 821740
• 分子式: C24H24FN3O
• 平均质量: 389.4652632
• 单一同位素质量: 389.19034062
• SMILES: n1(c(c(cn1)C(NCc1c(cc(cc1)OC)F)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(c(c1)F)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C24H24FN3O/c1-16(26-14-19-11-12-20(29-3)13-23(19)25)22-15-27-28(17(22)2)24-10-6-8-18-7-4-5-9-21(18)24/h4-13,15-16,26H,14H2,1-3H3
• InChIKey: DXLFRNGZJBJBAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5876997
• LogD (pH = 7.4): 4.312713
• Log P: 4.93253
• 摩尔折射率: 114.9786 cm^3
• 极化性: 45.521507 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.64
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5