[(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 655199
• 分子式: C17H23ClFN3O
• 平均质量: 339.8354232
• 单一同位素质量: 339.15136827
• SMILES: c1(cn(nc1)C)CN(Cc1cc(c(c(c1)Cl)OC)F)CC(C)C
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C17H23ClFN3O/c1-12(2)8-22(11-14-7-20-21(3)9-14)10-13-5-15(18)17(23-4)16(19)6-13/h5-7,9,12H,8,10-11H2,1-4H3
• InChIKey: CUFWBGLOJNMZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl](2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (3-chloro-5-fluoro-4-methoxybenzyl)isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3421624
• LogD (pH = 7.4): 3.1140862
• Log P: 3.9003544
• 摩尔折射率: 103.3453 cm^3
• 极化性: 35.142952 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.96
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7