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

• ChemBase编号: 406554
• 分子式: C14H17ClFN3
• 平均质量: 281.7562832
• 单一同位素质量: 281.10950346
• SMILES: c1(cn(nc1)C)CN(Cc1c(ccc(c1)F)Cl)CC
• Canonical SMILES: CCN(Cc1cc(F)ccc1Cl)Cc1cnn(c1)C
• InChI: InChI=1S/C14H17ClFN3/c1-3-19(9-11-7-17-18(2)8-11)10-12-6-13(16)4-5-14(12)15/h4-8H,3,9-10H2,1-2H3
• InChIKey: BQMSRRKKZYTLEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.90114
• LogD (pH = 7.4): 3.0832038
• Log P: 3.1705303
• 摩尔折射率: 87.8865 cm^3
• 极化性: 28.911066 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: 2.92
• LOG S: -2.74
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5