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

• ChemBase编号: 483052
• 分子式: C16H21F2N3O2
• 平均质量: 325.3536464
• 单一同位素质量: 325.16018337
• SMILES: c1(cn(nc1)C)CN(Cc1c(c(c(cc1)F)OC)F)CCOC
• Canonical SMILES: COCCN(Cc1ccc(c(c1F)OC)F)Cc1cnn(c1)C
• InChI: InChI=1S/C16H21F2N3O2/c1-20-9-12(8-19-20)10-21(6-7-22-2)11-13-4-5-14(17)16(23-3)15(13)18/h4-5,8-9H,6-7,10-11H2,1-3H3
• InChIKey: ZVWJMARZXWFPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-difluoro-3-methoxyphenyl)methyl](2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(2,4-difluoro-3-methoxyphenyl)methyl](2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (2,4-difluoro-3-methoxybenzyl)(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2512974
• LogD (pH = 7.4): 2.1115925
• Log P: 2.147733
• 摩尔折射率: 96.0562 cm^3
• 极化性: 31.828417 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.19
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8