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

• ChemBase编号: 323500
• 分子式: C19H20FN3
• 平均质量: 309.3806032
• 单一同位素质量: 309.16412588
• SMILES: n1(c(c(cn1)C(NCc1c(F)cccc1)C)C)c1ccccc1
• Canonical SMILES: Fc1ccccc1CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C19H20FN3/c1-14(21-12-16-8-6-7-11-19(16)20)18-13-22-23(15(18)2)17-9-4-3-5-10-17/h3-11,13-14,21H,12H2,1-2H3
• InChIKey: GTRHNRJAAGYOFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6924852
• LogD (pH = 7.4): 3.4239056
• Log P: 4.1007247
• 摩尔折射率: 92.0652 cm^3
• 极化性: 35.471664 Å^3
• 极化表面积: 29.85 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.76
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5