5-oxo-1-(propan-2-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 664849
• 分子式: C12H19N5O2S
• 平均质量: 297.37656
• 单一同位素质量: 297.12594587
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1ncn[nH]1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C12H19N5O2S/c1-8(2)17-6-9(5-10(17)18)11(19)13-3-4-20-12-14-7-15-16-12/h7-9H,3-6H2,1-2H3,(H,13,19)(H,14,15,16)
• InChIKey: PILRGMKNTALBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(propan-2-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-oxo-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-isopropyl-5-oxo-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.407513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3202205
• LogD (pH = 7.4): -0.60197544
• Log P: -0.31499788
• 摩尔折射率: 78.5127 cm^3
• 极化性: 29.505875 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.21
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6