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

• ChemBase编号: 612837
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1ccc(cc1)OC)CC#C
• Canonical SMILES: C#CCN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H20FN3O/c1-3-12-25(14-16-4-10-20(26-2)11-5-16)15-18-13-23-24-21(18)17-6-8-19(22)9-7-17/h1,4-11,13H,12,14-15H2,2H3,(H,23,24)
• InChIKey: UUOKRFUIGHWURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(4-methoxyphenyl)methyl](prop-2-yn-1-yl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(4-methoxyphenyl)methyl]prop-2-yn-1-ylamine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(4-methoxybenzyl)prop-2-yn-1-amine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.0267978
• LogD (pH = 7.4): 3.726509
• Log P: 4.189489
• 摩尔折射率: 101.9247 cm^3
• 极化性: 39.485268 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.500951
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 4.35
• LOG S: -4.45
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3