2,6-dimethyl-4-({[1-(1H-pyrazol-1-yl)propan-2-yl]amino}methyl)phenyl acetate

• ChemBase编号: 863071
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(cc(cc1C)CNC(Cn1nccc1)C)C)OC(=O)C
• Canonical SMILES: CC(Cn1cccn1)NCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C17H23N3O2/c1-12-8-16(9-13(2)17(12)22-15(4)21)10-18-14(3)11-20-7-5-6-19-20/h5-9,14,18H,10-11H2,1-4H3
• InChIKey: CYOOCMOHCXHBQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-({[1-(1H-pyrazol-1-yl)propan-2-yl]amino}methyl)phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-({[1-(pyrazol-1-yl)propan-2-yl]amino}methyl)phenyl acetate
• 别名: 2,6-dimethyl-4-({[1-methyl-2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25893214
• LogD (pH = 7.4): 1.1563755
• Log P: 2.8118544
• 摩尔折射率: 97.932 cm^3
• 极化性: 33.4948 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.53
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7