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

• ChemBase编号: 485735
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1(C(=O)N(Cc2nccnc2)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)Cc1cnccn1
• InChI: InChI=1S/C14H14N6O2S/c1-20(7-10-6-15-4-5-16-10)13(21)12-3-2-11(22-12)8-23-14-17-9-18-19-14/h2-6,9H,7-8H2,1H3,(H,17,18,19)
• InChIKey: IHVWBHZJCVVXEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67993987
• LogD (pH = 7.4): -0.6936606
• Log P: -0.6795807
• 摩尔折射率: 87.1938 cm^3
• 极化性: 32.04354 Å^3
• 极化表面积: 100.8 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: 1
• Log P: -1.27
• LOG S: -1.83
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6