2-{[(1,4-dimethyl-1H-pyrazol-5-yl)methyl](methyl)amino}-1-phenylethan-1-ol

• ChemBase编号: 637200
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(n(ncc1C)C)CN(CC(c1ccccc1)O)C
• Canonical SMILES: CN(Cc1c(C)cnn1C)CC(c1ccccc1)O
• InChI: InChI=1S/C15H21N3O/c1-12-9-16-18(3)14(12)10-17(2)11-15(19)13-7-5-4-6-8-13/h4-9,15,19H,10-11H2,1-3H3
• InChIKey: WKNRQMSNVJGXAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.111452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4589258
• LogD (pH = 7.4): 1.2832803
• Log P: 1.8700633
• 摩尔折射率: 88.9979 cm^3
• 极化性: 29.764015 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.7
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5