[1-(2,5-dimethoxyphenyl)ethyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 505782
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(c1c(ccc(c1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1C(NCc1c[nH]nc1c1ccc(cc1)F)C)OC
• InChI: InChI=1S/C20H22FN3O2/c1-13(18-10-17(25-2)8-9-19(18)26-3)22-11-15-12-23-24-20(15)14-4-6-16(21)7-5-14/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)
• InChIKey: MNQWFOJVSUUBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,5-dimethoxyphenyl)ethyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [1-(2,5-dimethoxyphenyl)ethyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-(2,5-dimethoxyphenyl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.50341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1386007
• LogD (pH = 7.4): 2.848531
• Log P: 3.837262
• 摩尔折射率: 99.9318 cm^3
• 极化性: 39.40382 Å^3
• 极化表面积: 59.17 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: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -3.4
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 7