[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 581692
• 分子式: C15H19F2N3O
• 平均质量: 295.3276664
• 单一同位素质量: 295.14961868
• SMILES: c1(c(c(ccc1OC)F)F)CN(CCc1cn(nc1)C)C
• Canonical SMILES: COc1ccc(c(c1CN(CCc1cnn(c1)C)C)F)F
• InChI: InChI=1S/C15H19F2N3O/c1-19(7-6-11-8-18-20(2)9-11)10-12-14(21-3)5-4-13(16)15(12)17/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: SLRURZPNJLJRKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: (2,3-difluoro-6-methoxybenzyl)methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8274751
• LogD (pH = 7.4): 2.2888064
• Log P: 2.4833696
• 摩尔折射率: 89.7677 cm^3
• 极化性: 29.1897 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: 2.08
• LOG S: -2.12
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6