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

• ChemBase编号: 450535
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(n(ncc1)C)C(NCc1cc(c(c(c1)C)OC(=O)C)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C18H25N3O3/c1-12-8-15(9-13(2)18(12)24-14(3)22)10-19-16(11-23-5)17-6-7-20-21(17)4/h6-9,16,19H,10-11H2,1-5H3
• InChIKey: RDZANGGRQXOJFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23985767
• LogD (pH = 7.4): 1.878577
• Log P: 2.2508242
• 摩尔折射率: 104.628 cm^3
• 极化性: 36.029015 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.5
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 8