[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][1-(3-fluorophenyl)propan-2-yl]amine

• ChemBase编号: 646123
• 分子式: C17H24FN3
• 平均质量: 289.3909632
• 单一同位素质量: 289.195426
• SMILES: c1(c(n(nc1C)CC)C)CNC(Cc1cc(F)ccc1)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(Cc1cccc(c1)F)C)C
• InChI: InChI=1S/C17H24FN3/c1-5-21-14(4)17(13(3)20-21)11-19-12(2)9-15-7-6-8-16(18)10-15/h6-8,10,12,19H,5,9,11H2,1-4H3
• InChIKey: VQQADPSAVMJJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][1-(3-fluorophenyl)propan-2-yl]amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl][1-(3-fluorophenyl)propan-2-yl]amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-fluorophenyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.067987196
• LogD (pH = 7.4): 1.2629949
• Log P: 3.2196054
• 摩尔折射率: 96.702 cm^3
• 极化性: 32.316525 Å^3
• 极化表面积: 29.85 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: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.19
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6