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

• ChemBase编号: 829578
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: s1c(nnc1C)SCC(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C15H15N5OS2/c1-11-18-19-15(23-11)22-10-14(21)16-9-12-5-2-3-6-13(12)20-8-4-7-17-20/h2-8H,9-10H2,1H3,(H,16,21)
• InChIKey: KRYMXMCNBLGOAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.471033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5774392
• LogD (pH = 7.4): 1.5774975
• Log P: 1.5774983
• 摩尔折射率: 93.9875 cm^3
• 极化性: 35.501064 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.63
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6