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

• ChemBase编号: 698102
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(Sc2c(NC(=O)Cc3nonc3C)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Cc1nonc1C)Nc1ccccc1Sc1c(C)[nH]nc1C
• InChI: InChI=1S/C16H17N5O2S/c1-9-13(21-23-20-9)8-15(22)17-12-6-4-5-7-14(12)24-16-10(2)18-19-11(16)3/h4-7H,8H2,1-3H3,(H,17,22)(H,18,19)
• InChIKey: NZYZZYLBMIYMBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.765312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.973961
• LogD (pH = 7.4): 1.975209
• Log P: 1.9752268
• 摩尔折射率: 96.3457 cm^3
• 极化性: 34.689045 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.31
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5