2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 693486
• 分子式: C22H22N6O2
• 平均质量: 402.44908
• 单一同位素质量: 402.18042397
• SMILES: n1(nc(c(c1C)CC(=O)NC(c1nc(no1)c1ccncc1)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC(c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C22H22N6O2/c1-14-19(16(3)28(26-14)18-7-5-4-6-8-18)13-20(29)24-15(2)22-25-21(27-30-22)17-9-11-23-12-10-17/h4-12,15H,13H2,1-3H3,(H,24,29)
• InChIKey: DCEDGUKBJCMGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{1-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.399479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.771785
• LogD (pH = 7.4): 2.7732122
• Log P: 2.7732344
• 摩尔折射率: 124.4912 cm^3
• 极化性: 43.585636 Å^3
• 极化表面积: 98.73 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: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.47
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6