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

• ChemBase编号: 779540
• 分子式: C14H17ClFN3
• 平均质量: 281.7562832
• 单一同位素质量: 281.10950346
• SMILES: c1(cn(nc1)CC)CN(Cc1c(cc(cc1)F)Cl)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C14H17ClFN3/c1-3-19-9-11(7-17-19)8-18(2)10-12-4-5-13(16)6-14(12)15/h4-7,9H,3,8,10H2,1-2H3
• InChIKey: UYNDHTSZQIAYAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.41

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0381858
• LogD (pH = 7.4): 3.1065328
• Log P: 3.1705303
• 摩尔折射率: 87.8865 cm^3
• 极化性: 28.918602 Å^3
• 极化表面积: 21.06 Å^2