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

• ChemBase编号: 469675
• 分子式: C15H17ClFN3
• 平均质量: 293.7669832
• 单一同位素质量: 293.10950346
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c(cc(cc1)F)Cl
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C15H17ClFN3/c1-3-6-20-10-13(11(2)19-20)9-18-8-12-4-5-14(17)7-15(12)16/h3-5,7,10,18H,1,6,8-9H2,2H3
• InChIKey: PAAJFFPFVTVNFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.068719
• LogD (pH = 7.4): 2.7726154
• Log P: 3.2932944
• 摩尔折射率: 91.5974 cm^3
• 极化性: 30.509026 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: 2.63
• LOG S: -2.58
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6