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

• ChemBase编号: 415579
• 分子式: C15H20FN3O
• 平均质量: 277.3372032
• 单一同位素质量: 277.1590405
• SMILES: n1n(cc(c1)CCN(Cc1cc(c(cc1)F)OC)C)C
• Canonical SMILES: COc1cc(ccc1F)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C15H20FN3O/c1-18(7-6-13-9-17-19(2)11-13)10-12-4-5-14(16)15(8-12)20-3/h4-5,8-9,11H,6-7,10H2,1-3H3
• InChIKey: OCZDIEMAQNOIGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: (4-fluoro-3-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): -0.70087284
• LogD (pH = 7.4): 0.9974446
• Log P: 2.3406677
• 摩尔折射率: 89.5513 cm^3
• 极化性: 29.477985 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: 1.95
• LOG S: -1.88
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6