[(2-chloro-4-fluorophenyl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 834635
• 分子式: C14H17ClFN3
• 平均质量: 281.7562832
• 单一同位素质量: 281.10950346
• SMILES: n1n(cc(c1)CCN(Cc1c(cc(cc1)F)Cl)C)C
• Canonical SMILES: CN(Cc1ccc(cc1Cl)F)CCc1cnn(c1)C
• InChI: InChI=1S/C14H17ClFN3/c1-18(6-5-11-8-17-19(2)9-11)10-12-3-4-13(16)7-14(12)15/h3-4,7-9H,5-6,10H2,1-2H3
• InChIKey: RSQAVNKHQYKIRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4-fluorophenyl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(2-chloro-4-fluorophenyl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: (2-chloro-4-fluorobenzyl)methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8401861
• LogD (pH = 7.4): 2.5674527
• Log P: 3.1023836
• 摩尔折射率: 87.8929 cm^3
• 极化性: 28.84604 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.16
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5