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

• ChemBase编号: 314655
• 分子式: C15H15N7O2S2
• 平均质量: 389.4553
• 单一同位素质量: 389.07286476
• SMILES: N1(C(=O)Cn2ncnc2)C(c2sc(C(=O)Nc3snnc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1cnns1)Cn1ncnc1
• InChI: InChI=1S/C15H15N7O2S2/c23-14(7-21-9-16-8-18-21)22-5-1-2-10(22)11-3-4-12(25-11)15(24)19-13-6-17-20-26-13/h3-4,6,8-10H,1-2,5,7H2,(H,19,24)
• InChIKey: PAPDNBDEUXJDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2,3-thiadiazol-5-yl)-5-{1-[2-(1H-1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(1,2,3-thiadiazol-5-yl)-5-{1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-1,2,3-thiadiazol-5-yl-5-[1-(1H-1,2,4-triazol-1-ylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.137635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.914741
• LogD (pH = 7.4): 0.91419905
• Log P: 0.9149559
• 摩尔折射率: 109.3249 cm^3
• 极化性: 35.81746 Å^3
• 极化表面积: 105.9 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: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.39
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 5