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

• ChemBase编号: 656399
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCC(c2ccncc2)O)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCC(c1ccncc1)O
• InChI: InChI=1S/C19H20N4O2/c1-13-11-14(2)23(22-13)17-5-3-16(4-6-17)19(25)21-12-18(24)15-7-9-20-10-8-15/h3-11,18,24H,12H2,1-2H3,(H,21,25)
• InChIKey: BYYDPQPLYYGAOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.921027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2367678
• LogD (pH = 7.4): 1.3392596
• Log P: 1.3407779
• 摩尔折射率: 96.5542 cm^3
• 极化性: 36.75188 Å^3
• 极化表面积: 80.04 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: 1.36
• LOG S: -1.51
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5