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

• ChemBase编号: 452637
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)CSc1oc(nn1)C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)CSc1nnc(o1)C)C
• InChI: InChI=1S/C18H21N5O3S/c1-11(20-17(24)10-27-18-22-21-13(3)26-18)16-9-19-23(12(16)2)14-5-7-15(25-4)8-6-14/h5-9,11H,10H2,1-4H3,(H,20,24)
• InChIKey: OHONHADLMQGFJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.334915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2422627
• LogD (pH = 7.4): 1.2423553
• Log P: 1.242357
• 摩尔折射率: 105.6136 cm^3
• 极化性: 39.837646 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.18
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7