1-{1-[(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase编号: 416547
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC(Cn2nnc(c2)C(O)C)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)N1CCC(CC1)Cn1nnc(c1)C(O)C
• InChI: InChI=1S/C17H21N5O2S/c1-11(23)15-10-22(20-19-15)9-12-2-5-21(6-3-12)17(24)14-8-16-13(18-14)4-7-25-16/h4,7-8,10-12,18,23H,2-3,5-6,9H2,1H3
• InChIKey: ATUPBYYDRLBDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC传统名: 1-{1-[(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}ethanol
• 别名: 1-(1-{[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 9.813537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3768837
• LogD (pH = 7.4): 1.3754358
• Log P: 1.3769032
• 摩尔折射率: 107.1707 cm^3
• 极化性: 37.10788 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.29
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4