[(2,3-dimethoxyphenyl)methyl]({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 500970
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCc1cccc(c1OC)OC
• InChI: InChI=1S/C20H22FN3O3/c1-25-15-7-8-16(17(21)9-15)19-14(12-23-24-19)11-22-10-13-5-4-6-18(26-2)20(13)27-3/h4-9,12,22H,10-11H2,1-3H3,(H,23,24)
• InChIKey: HHZCCLBDQDZTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethoxyphenyl)methyl]({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(2,3-dimethoxyphenyl)methyl]({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: (2,3-dimethoxybenzyl){[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 14.210224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60167557
• LogD (pH = 7.4): 2.3199604
• Log P: 3.2630155
• 摩尔折射率: 101.9762 cm^3
• 极化性: 40.088642 Å^3
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.94
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 5