3-chloro-4-hydroxy-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

• ChemBase编号: 638196
• 分子式: C13H14ClN3O2
• 平均质量: 279.72216
• 单一同位素质量: 279.07745438
• SMILES: n1(nccc1CCNC(=O)c1cc(c(cc1)O)Cl)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)NCCc1ccnn1C
• InChI: InChI=1S/C13H14ClN3O2/c1-17-10(5-7-16-17)4-6-15-13(19)9-2-3-12(18)11(14)8-9/h2-3,5,7-8,18H,4,6H2,1H3,(H,15,19)
• InChIKey: XNQWPTKRQDFKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-hydroxy-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-hydroxy-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
• 别名: 3-chloro-4-hydroxy-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 6.9712358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4658958
• LogD (pH = 7.4): 0.9227281
• Log P: 1.4803356
• 摩尔折射率: 85.0777 cm^3
• 极化性: 27.550768 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: 1.27
• LOG S: -1.75
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4