{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 564912
• 分子式: C17H17FN4
• 平均质量: 296.3420832
• 单一同位素质量: 296.14372478
• SMILES: c1(n[nH]c(c1)CN(Cc1cnccc1)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cccnc1)Cc1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C17H17FN4/c1-22(11-13-5-4-8-19-10-13)12-14-9-17(21-20-14)15-6-2-3-7-16(15)18/h2-10H,11-12H2,1H3,(H,20,21)
• InChIKey: VWDBBULHIKAQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[5-(2-fluorophenyl)-2H-pyrazol-3-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.153135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1420138
• LogD (pH = 7.4): 2.617975
• Log P: 2.8214061
• 摩尔折射率: 85.6019 cm^3
• 极化性: 33.490196 Å^3
• 极化表面积: 44.81 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: 2.63
• LOG S: -2.99
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5