5-(1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 335555
• 分子式: C14H17N5O2S2
• 平均质量: 351.44708
• 单一同位素质量: 351.08236681
• SMILES: n1c([nH]nc1C)SCC(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H17N5O2S2/c1-8-16-14(18-17-8)22-7-12(20)19-6-2-3-9(19)10-4-5-11(23-10)13(15)21/h4-5,9H,2-3,6-7H2,1H3,(H2,15,21)(H,16,17,18)
• InChIKey: VJJYXNQOGNOFCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.377549
• LogD (pH = 7.4): 1.3291878
• Log P: 1.378217
• 摩尔折射率: 91.2001 cm^3
• 极化性: 33.83057 Å^3
• 极化表面积: 104.97 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.28
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5