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

• ChemBase编号: 779798
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: n1(c(NC(=O)CSCc2nc(no2)C)ccn1)C(C(C)C)C
• Canonical SMILES: O=C(Nc1ccnn1C(C(C)C)C)CSCc1onc(n1)C
• InChI: InChI=1S/C14H21N5O2S/c1-9(2)10(3)19-12(5-6-15-19)17-13(20)7-22-8-14-16-11(4)18-21-14/h5-6,9-10H,7-8H2,1-4H3,(H,17,20)
• InChIKey: XDBKQQOVWMOZDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.265236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6875303
• LogD (pH = 7.4): 1.6876022
• Log P: 1.6876036
• 摩尔折射率: 99.0486 cm^3
• 极化性: 32.580116 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.67
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7