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

• ChemBase编号: 821388
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1c(O)cccc1OC)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1c(O)cccc1OC
• InChI: InChI=1S/C19H29N3O3/c1-6-22-15(3)16(14(2)20-22)12-21(10-11-24-4)13-17-18(23)8-7-9-19(17)25-5/h7-9,23H,6,10-13H2,1-5H3
• InChIKey: PFZGBMRNKWIGPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.775403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15142497
• LogD (pH = 7.4): 1.7910163
• Log P: 1.9924315
• 摩尔折射率: 112.0941 cm^3
• 极化性: 38.39862 Å^3
• 极化表面积: 59.75 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: 1
• Log P: 2.26
• LOG S: -2.08
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 9