1-[(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 851268
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C16H17N5O3S/c22-15(12-6-14-11(17-12)3-5-25-14)20-4-1-2-10(7-20)8-21-9-13(16(23)24)18-19-21/h3,5-6,9-10,17H,1-2,4,7-8H2,(H,23,24)
• InChIKey: RPSWIFYLLVRMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-[(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)methyl]-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0245771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.86135244
• LogD (pH = 7.4): -1.8940921
• Log P: 1.5790068
• 摩尔折射率: 103.1685 cm^3
• 极化性: 35.28363 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.7
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4