2-hydroxy-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,3-dimethylbutanamide

• ChemBase编号: 602571
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1(ncc(c1)CN(C(=O)C(C(C)C)O)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)C(C(C)C)O)C
• InChI: InChI=1S/C17H23N3O3/c1-12(2)16(21)17(22)19(3)10-13-9-18-20(11-13)14-6-5-7-15(8-14)23-4/h5-9,11-12,16,21H,10H2,1-4H3
• InChIKey: ULDODGDBFHYBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,3-dimethylbutanamide
• IUPAC传统名: 2-hydroxy-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N,3-dimethylbutanamide
• 别名: 2-hydroxy-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,3-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 12.946855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7086643
• LogD (pH = 7.4): 1.708694
• Log P: 1.7086955
• 摩尔折射率: 88.8885 cm^3
• 极化性: 34.63838 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 1.11
• LOG S: -2.46
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6