[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 730606
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: c1(c(n(nc1C)CCC)C)CNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: CCCn1nc(c(c1C)CNCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H24FN5/c1-4-9-25-14(3)18(13(2)24-25)12-21-10-16-11-22-23-19(16)15-5-7-17(20)8-6-15/h5-8,11,21H,4,9-10,12H2,1-3H3,(H,22,23)
• InChIKey: VIKIQBNZEPCKFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.503501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5477026
• LogD (pH = 7.4): 2.2114208
• Log P: 3.3741512
• 摩尔折射率: 110.5038 cm^3
• 极化性: 38.30555 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.7
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7