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

• ChemBase编号: 420902
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1nc(ccc1O)C)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1nc(C)ccc1O
• InChI: InChI=1S/C18H28N4O2/c1-6-22-15(4)16(14(3)20-22)11-21(9-10-24-5)12-17-18(23)8-7-13(2)19-17/h7-8,23H,6,9-12H2,1-5H3
• InChIKey: ADBUIRHNLZOXGD-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)-6-methylpyridin-3-ol
• IUPAC传统名: 2-({[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-6-methylpyridin-3-ol
• 别名: 2-{[[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.356775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03990991
• LogD (pH = 7.4): 1.230987
• Log P: 1.2088748
• 摩尔折射率: 107.5433 cm^3
• 极化性: 36.74893 Å^3
• 极化表面积: 63.41 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: 2.12
• LOG S: -2.43
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8