2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 713015
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CSc1oc(nn1)C)C(C)C
• Canonical SMILES: Cc1nnc(o1)SCC(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H23N5O2S/c1-9(2)20(7-13-10(3)18-19(6)11(13)4)14(21)8-23-15-17-16-12(5)22-15/h9H,7-8H2,1-6H3
• InChIKey: AERHQIQGYJZQCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-isopropyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-isopropyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.635616
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45185268
• LogD (pH = 7.4): 0.45389786
• Log P: 0.453924
• 摩尔折射率: 103.9289 cm^3
• 极化性: 34.286205 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.65
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6