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

• ChemBase编号: 743797
• 分子式: C21H25FN4
• 平均质量: 352.4484032
• 单一同位素质量: 352.20632504
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C21H25FN4/c1-21(2,3)11-19(16-5-4-10-23-12-16)24-13-17-14-25-26-20(17)15-6-8-18(22)9-7-15/h4-10,12,14,19,24H,11,13H2,1-3H3,(H,25,26)
• InChIKey: WSLQAUMBBVFVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3,3-dimethyl-1-(pyridin-3-yl)butyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [3,3-dimethyl-1-(pyridin-3-yl)butyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: (3,3-dimethyl-1-pyridin-3-ylbutyl){[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 14.503409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.454689
• LogD (pH = 7.4): 2.9360166
• Log P: 4.4890895
• 摩尔折射率: 102.9972 cm^3
• 极化性: 40.86045 Å^3
• 极化表面积: 53.6 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: 3.42
• LOG S: -2.38
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7