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

• ChemBase编号: 464997
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1nonc1C)C)C)c1ncccc1
• Canonical SMILES: O=C(Cc1nonc1C)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C16H18N6O2/c1-10(19-16(23)8-14-11(2)20-24-21-14)13-9-18-22(12(13)3)15-6-4-5-7-17-15/h4-7,9-10H,8H2,1-3H3,(H,19,23)
• InChIKey: HKCYSJXLCNQRNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.49289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9368796
• LogD (pH = 7.4): 0.9370048
• Log P: 0.9370064
• 摩尔折射率: 89.374 cm^3
• 极化性: 32.69772 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 0.86
• LOG S: -3.59
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5