N-ethyl-1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}pyrrolidine-3-carboxamide

• ChemBase编号: 440223
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C13H21N5O2S/c1-3-10-15-13(17-16-10)21-8-11(19)18-6-5-9(7-18)12(20)14-4-2/h9H,3-8H2,1-2H3,(H,14,20)(H,15,16,17)
• InChIKey: JQJDCORUASVMIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57958835
• LogD (pH = 7.4): 0.52425313
• Log P: 0.5803553
• 摩尔折射率: 83.3452 cm^3
• 极化性: 31.260288 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: 0.59
• LOG S: -1.98
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6