[2-(4-fluorophenyl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 670539
• 分子式: C16H20FN3
• 平均质量: 273.3485032
• 单一同位素质量: 273.16412588
• SMILES: c1(c(nn(c1)CC=C)C)CNCCc1ccc(F)cc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1ccc(cc1)F)C
• InChI: InChI=1S/C16H20FN3/c1-3-10-20-12-15(13(2)19-20)11-18-9-8-14-4-6-16(17)7-5-14/h3-7,12,18H,1,8-11H2,2H3
• InChIKey: GGZKSVUQXXEKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-fluorophenyl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(4-fluorophenyl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.15488951
• LogD (pH = 7.4): 1.1061593
• Log P: 2.977911
• 摩尔折射率: 91.5476 cm^3
• 极化性: 30.392324 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.63
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 7