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

• ChemBase编号: 865301
• 分子式: C14H17N7O2S
• 平均质量: 347.39548
• 单一同位素质量: 347.11644382
• SMILES: c1(n(cnn1)CCC)CNC(=O)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C14H17N7O2S/c1-2-5-21-9-18-19-12(21)6-15-13(22)11-4-3-10(23-11)7-24-14-16-8-17-20-14/h3-4,8-9H,2,5-7H2,1H3,(H,15,22)(H,16,17,20)
• InChIKey: OZCKQWYJGQWPNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45261276
• LogD (pH = 7.4): -0.4662193
• Log P: -0.4521326
• 摩尔折射率: 93.8004 cm^3
• 极化性: 33.408806 Å^3
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.1
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 8