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

• ChemBase编号: 507635
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC(c2ccncc2)O)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCC(c1ccncc1)O
• InChI: InChI=1S/C20H22N4O2/c1-14-11-15(2)24(23-14)13-16-3-5-18(6-4-16)20(26)22-12-19(25)17-7-9-21-10-8-17/h3-11,19,25H,12-13H2,1-2H3,(H,22,26)
• InChIKey: DJCUMRYQLVTADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-hydroxy-2-(pyridin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-hydroxy-2-(pyridin-4-yl)ethyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-hydroxy-2-(4-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.902297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.301829
• LogD (pH = 7.4): 1.4057559
• Log P: 1.4072926
• 摩尔折射率: 111.7085 cm^3
• 极化性: 37.837685 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 1.02
• LOG S: -1.33
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6