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

• ChemBase编号: 686719
• 分子式: C22H25F2N3O3
• 平均质量: 417.4490064
• 单一同位素质量: 417.18639812
• SMILES: n1(c(c(cn1)C(NCc1c(c(c(cc1)OC)OC)OC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1c(CNC(c2cnn(c2C)c2ccc(cc2F)F)C)ccc(c1OC)OC
• InChI: InChI=1S/C22H25F2N3O3/c1-13(25-11-15-6-9-20(28-3)22(30-5)21(15)29-4)17-12-26-27(14(17)2)19-8-7-16(23)10-18(19)24/h6-10,12-13,25H,11H2,1-5H3
• InChIKey: KCDLFGYKMSNHEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-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): 1.4115962
• LogD (pH = 7.4): 3.1383147
• Log P: 3.7704127
• 摩尔折射率: 111.6712 cm^3
• 极化性: 42.708942 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: 3.1
• LOG S: -5.33
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 5