2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-[(dimethylamino)methyl]phenol

• ChemBase编号: 732702
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: c1(c2c(cc(CN(C)C)cc2)O)c([nH]nc1C)C
• Canonical SMILES: CN(Cc1ccc(c(c1)O)c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H19N3O/c1-9-14(10(2)16-15-9)12-6-5-11(7-13(12)18)8-17(3)4/h5-7,18H,8H2,1-4H3,(H,15,16)
• InChIKey: UPBCSNRQIDNHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-[(dimethylamino)methyl]phenol
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-[(dimethylamino)methyl]phenol
• 别名: 5-[(dimethylamino)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.968542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.83073056
• LogD (pH = 7.4): 0.92085993
• Log P: 1.3974247
• 摩尔折射率: 75.1464 cm^3
• 极化性: 29.294645 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -1.04
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3