{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)(quinolin-3-ylmethyl)amine

• ChemBase编号: 772102
• 分子式: C21H19FN4
• 平均质量: 346.4007632
• 单一同位素质量: 346.15937485
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccc(cc1)F)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H19FN4/c1-26(13-15-10-17-4-2-3-5-20(17)23-11-15)14-18-12-24-25-21(18)16-6-8-19(22)9-7-16/h2-12H,13-14H2,1H3,(H,24,25)
• InChIKey: DISIOPOCRLWCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)(quinolin-3-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)(quinolin-3-ylmethyl)amine
• 别名: 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(quinolin-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 11.594283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3140534
• LogD (pH = 7.4): 3.081541
• Log P: 3.8108828
• 摩尔折射率: 102.0521 cm^3
• 极化性: 41.047916 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: 3.72
• LOG S: -3.89
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5