4-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 851989
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(cn(nc1)C)CN(Cc1cc(c(c(c1)C)OC(=O)C)C)CCOC
• Canonical SMILES: COCCN(Cc1cnn(c1)C)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C19H27N3O3/c1-14-8-17(9-15(2)19(14)25-16(3)23)12-22(6-7-24-5)13-18-10-20-21(4)11-18/h8-11H,6-7,12-13H2,1-5H3
• InChIKey: YPDYWWCGYWVHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}-2,6-dimethylphenyl acetate
• 别名: 4-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.563511
• LogD (pH = 7.4): 2.2392735
• Log P: 2.654104
• 摩尔折射率: 110.375 cm^3
• 极化性: 37.86875 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.64
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9