2,6-dihydroxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

• ChemBase编号: 395241
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: C(=O)(c1c(O)cccc1O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C14H17N3O4/c1-17-10(6-7-15-17)9(8-21-2)16-14(20)13-11(18)4-3-5-12(13)19/h3-7,9,18-19H,8H2,1-2H3,(H,16,20)
• InChIKey: GWWMOVOVNLDLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide
• IUPAC传统名: 2,6-dihydroxy-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]benzamide
• 别名: 2,6-dihydroxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.032652
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.824194
• LogD (pH = 7.4): 1.734417
• Log P: 1.8255574
• 摩尔折射率: 88.1021 cm^3
• 极化性: 28.821661 Å^3
• 极化表面积: 96.61 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: 5
• 质子供体: 3
• Log P: 1.72
• LOG S: -2.21
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5