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

• ChemBase编号: 326268
• 分子式: C16H18N8O2S
• 平均质量: 386.43152
• 单一同位素质量: 386.12734286
• SMILES: n1c(NC(=O)c2sc(C3N(C(=O)Cn4ncnc4)CCC3)cc2)cnn1C
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1cnn(n1)C)Cn1cncn1
• InChI: InChI=1S/C16H18N8O2S/c1-22-18-7-14(21-22)20-16(26)13-5-4-12(27-13)11-3-2-6-24(11)15(25)8-23-10-17-9-19-23/h4-5,7,9-11H,2-3,6,8H2,1H3,(H,20,21,26)
• InChIKey: SDNQVUFNYMQIJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.784447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5066329
• LogD (pH = 7.4): 0.50666696
• Log P: 0.50683975
• 摩尔折射率: 124.0125 cm^3
• 极化性: 36.51249 Å^3
• 极化表面积: 110.83 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: -0.36
• LOG S: -3.02
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 5