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

• ChemBase编号: 558630
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: N1(C(=O)CC(NC(=O)c2oc(cc2)CSc2[nH]cnn2)C1)C(C)C
• Canonical SMILES: CC(N1CC(CC1=O)NC(=O)c1ccc(o1)CSc1nnc[nH]1)C
• InChI: InChI=1S/C15H19N5O3S/c1-9(2)20-6-10(5-13(20)21)18-14(22)12-4-3-11(23-12)7-24-15-16-8-17-19-15/h3-4,8-10H,5-7H2,1-2H3,(H,18,22)(H,16,17,19)
• InChIKey: SJZLJAWFUMAFLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 33.957153 Å^3
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.834154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25718245
• LogD (pH = 7.4): -0.2709061
• Log P: -0.25682622
• 摩尔折射率: 91.7887 cm^3

Provided by Chembridge

• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.19