4-({[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 624892
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(nn(c1C)CC)C)C(NCc1cc(c(c(c1)C)OC(=O)C)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(NCc1cc(C)c(c(c1)C)OC(=O)C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-8-23-16(6)19(15(5)22-23)14(4)21-11-18-9-12(2)20(13(3)10-18)25-17(7)24/h9-10,14,21H,8,11H2,1-7H3
• InChIKey: ZQDYKKPCPLWTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-({[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5358875
• LogD (pH = 7.4): 2.1645064
• Log P: 3.422346
• 摩尔折射率: 112.9454 cm^3
• 极化性: 38.85734 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: 2.41
• LOG S: -2.75
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7