3-(2-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](ethyl)amino}-1-hydroxyethyl)phenol

• ChemBase编号: 417254
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(c(nn(c1)C)C)CN(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(Cc1cn(nc1C)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C16H23N3O2/c1-4-19(10-14-9-18(3)17-12(14)2)11-16(21)13-6-5-7-15(20)8-13/h5-9,16,20-21H,4,10-11H2,1-3H3
• InChIKey: HOANCXVLIZMWNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.405062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1549133
• LogD (pH = 7.4): 0.607382
• Log P: 1.3753523
• 摩尔折射率: 95.4002 cm^3
• 极化性: 32.199886 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -1.16
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6