[(2,4-difluoro-3-methoxyphenyl)methyl](propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 601407
• 分子式: C18H25F2N3O
• 平均质量: 337.4074064
• 单一同位素质量: 337.19656888
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(c(c(cc1)F)OC)F)C(C)C
• Canonical SMILES: COc1c(F)ccc(c1F)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H25F2N3O/c1-11(2)23(10-15-12(3)21-22(5)13(15)4)9-14-7-8-16(19)18(24-6)17(14)20/h7-8,11H,9-10H2,1-6H3
• InChIKey: CUJAAHYTAZSDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-difluoro-3-methoxyphenyl)methyl](propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(2,4-difluoro-3-methoxyphenyl)methyl](isopropyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: (2,4-difluoro-3-methoxybenzyl)isopropyl[(1,3,5-trimethyl-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): 1.6022124
• LogD (pH = 7.4): 3.0887685
• Log P: 3.299023
• 摩尔折射率: 103.9213 cm^3
• 极化性: 34.604404 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.33
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6