1-(4-{1-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 468203
• 分子式: C14H13N5OS
• 平均质量: 299.35092
• 单一同位素质量: 299.08408106
• SMILES: c1(nnn(c1)Cc1ncc(nc1)C)c1cc(sc1)C(=O)C
• Canonical SMILES: Cc1cnc(cn1)Cn1nnc(c1)c1csc(c1)C(=O)C
• InChI: InChI=1S/C14H13N5OS/c1-9-4-16-12(5-15-9)6-19-7-13(17-18-19)11-3-14(10(2)20)21-8-11/h3-5,7-8H,6H2,1-2H3
• InChIKey: WFBLZZVTYXLRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[(5-methylpyrazin-2-yl)methyl]-1,2,3-triazol-4-yl}thiophen-2-yl)ethanone
• 别名: 1-(4-{1-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.8225355
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0257927
• LogD (pH = 7.4): 1.0258048
• Log P: 1.0258049
• 摩尔折射率: 89.7434 cm^3
• 极化性: 30.967749 Å^3
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -2.81
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 4