N-[(5-methylpyrazin-2-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 410969
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCc2ncc(nc2)C)cc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C14H14N6O2S/c1-9-4-16-10(5-15-9)6-17-13(21)12-3-2-11(22-12)7-23-14-18-8-19-20-14/h2-5,8H,6-7H2,1H3,(H,17,21)(H,18,19,20)
• InChIKey: GNGWLZCYYFLQBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.77225864
• LogD (pH = 7.4): -0.7859674
• Log P: -0.7718866
• 摩尔折射率: 86.8886 cm^3
• 极化性: 31.971386 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.29
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6