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

• ChemBase编号: 611069
• 分子式: C21H22ClF2N3O2
• 平均质量: 421.8680864
• 单一同位素质量: 421.13686108
• SMILES: n1(c(c(cn1)C(NCc1c(c(c(cc1)OC)OC)Cl)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C21H22ClF2N3O2/c1-12(25-10-14-5-8-19(28-3)21(29-4)20(14)22)16-11-26-27(13(16)2)18-7-6-15(23)9-17(18)24/h5-9,11-12,25H,10H2,1-4H3
• InChIKey: RJBTXFXBFHBHSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2886004
• LogD (pH = 7.4): 3.9964943
• Log P: 4.532129
• 摩尔折射率: 110.0128 cm^3
• 极化性: 42.101227 Å^3
• 极化表面积: 48.31 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: 5
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.56
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5