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

• ChemBase编号: 844409
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(C(=O)N(CCn2nccc2)CC)c(O)cccc1O
• Canonical SMILES: CCN(C(=O)c1c(O)cccc1O)CCn1cccn1
• InChI: InChI=1S/C14H17N3O3/c1-2-16(9-10-17-8-4-7-15-17)14(20)13-11(18)5-3-6-12(13)19/h3-8,18-19H,2,9-10H2,1H3
• InChIKey: ANPVNTZAAWSVKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.02255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5490713
• LogD (pH = 7.4): 2.4574084
• Log P: 2.5504966
• 摩尔折射率: 86.6326 cm^3
• 极化性: 28.172808 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -1.7
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5