2-{4-[6-(benzyloxy)pyridin-3-yl]-3,5-dimethyl-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 523632
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(nc(c(c1C)c1cnc(OCc2ccccc2)cc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1nc(c(c1C)c1ccc(nc1)OCc1ccccc1)C
• InChI: InChI=1S/C19H20N4O2/c1-13-19(14(2)23(22-13)11-17(20)24)16-8-9-18(21-10-16)25-12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H2,20,24)
• InChIKey: PQGBMUJUIWGZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(benzyloxy)pyridin-3-yl]-3,5-dimethyl-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: 2-{4-[6-(benzyloxy)pyridin-3-yl]-3,5-dimethylpyrazol-1-yl}acetamide
• 别名: 2-{4-[6-(benzyloxy)pyridin-3-yl]-3,5-dimethyl-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.384685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9924716
• LogD (pH = 7.4): 1.9938725
• Log P: 1.9938904
• 摩尔折射率: 106.978 cm^3
• 极化性: 37.71682 Å^3
• 极化表面积: 83.03 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: 1
• Log P: 2.59
• LOG S: -3.87
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6