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

• ChemBase编号: 465319
• 分子式: C12H15N5O2S
• 平均质量: 293.3448
• 单一同位素质量: 293.09464575
• SMILES: c1(C(=O)NC2CCNC2)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1[nH]cnn1)NC1CCNC1
• InChI: InChI=1S/C12H15N5O2S/c18-11(16-8-3-4-13-5-8)10-2-1-9(19-10)6-20-12-14-7-15-17-12/h1-2,7-8,13H,3-6H2,(H,16,18)(H,14,15,17)
• InChIKey: JFZUPEOHYGSPHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.822829
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9232585
• LogD (pH = 7.4): -3.5156317
• Log P: -2.0417047
• 摩尔折射率: 77.8115 cm^3
• 极化性: 28.715069 Å^3
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.88
• LOG S: -1.9
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 5