2-{4-[4-(hydroxymethyl)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 501081
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: n1(ncc(c1)c1ccc(cc1)CO)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)c1ccc(cc1)CO
• InChI: InChI=1S/C13H15N3O2/c1-14-13(18)8-16-7-12(6-15-16)11-4-2-10(9-17)3-5-11/h2-7,17H,8-9H2,1H3,(H,14,18)
• InChIKey: NTXFWGYHOUPOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(hydroxymethyl)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl}-N-methylacetamide
• 别名: 2-{4-[4-(hydroxymethyl)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.82773
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1756519
• LogD (pH = 7.4): 0.17569762
• Log P: 0.17569824
• 摩尔折射率: 79.717 cm^3
• 极化性: 27.268923 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.14
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4