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

• ChemBase编号: 719160
• 分子式: C23H22FN3
• 平均质量: 359.4392832
• 单一同位素质量: 359.17977594
• SMILES: n1(c(c(cn1)C(NCc1c(F)cccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1ccccc1F
• InChI: InChI=1S/C23H22FN3/c1-16(25-14-19-9-4-6-12-22(19)24)21-15-26-27(17(21)2)23-13-7-10-18-8-3-5-11-20(18)23/h3-13,15-16,25H,14H2,1-2H3
• InChIKey: DUWQNNQXGORUDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6822648
• LogD (pH = 7.4): 4.4136624
• Log P: 5.0902014
• 摩尔折射率: 108.5154 cm^3
• 极化性: 43.041527 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.74
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5