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

• ChemBase编号: 334187
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: n1(c(c(cn1)C(NCc1c(c(c(cc1)OC)OC)OC)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1c(CNC(c2cnn(c2C)c2cccc(c2)F)C)ccc(c1OC)OC
• InChI: InChI=1S/C22H26FN3O3/c1-14(19-13-25-26(15(19)2)18-8-6-7-17(23)11-18)24-12-16-9-10-20(27-3)22(29-5)21(16)28-4/h6-11,13-14,24H,12H2,1-5H3
• InChIKey: VOVVDRKIMHICDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2674558
• LogD (pH = 7.4): 2.9943419
• Log P: 3.6277108
• 摩尔折射率: 111.4548 cm^3
• 极化性: 43.01571 Å^3
• 极化表面积: 57.54 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: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.05
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 5