{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 489517
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1c([nH]nc1)c1ccc(cc1)F)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1cn[nH]c1c1ccc(cc1)F)C)C
• InChI: InChI=1S/C19H22FN5/c1-4-9-25-13-17(14(2)23-25)12-24(3)11-16-10-21-22-19(16)15-5-7-18(20)8-6-15/h4-8,10,13H,1,9,11-12H2,2-3H3,(H,21,22)
• InChIKey: QGZXLBADIZVQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: {[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(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-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.594212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8046166
• LogD (pH = 7.4): 2.4968784
• Log P: 2.9437082
• 摩尔折射率: 110.7884 cm^3
• 极化性: 38.2197 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.94
• LOG S: -3.17
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7