2-{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: 462798
• 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)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C17H21N5O2S/c23-7-3-13-11-22(20-19-13)10-12-1-5-21(6-2-12)17(24)15-9-16-14(18-15)4-8-25-16/h4,8-9,11-12,18,23H,1-3,5-7,10H2
• InChIKey: BDGGBKMMXJWJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{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: 2-{1-[(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}ethanol
• 别名: 2-(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: 9.813579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0451291
• LogD (pH = 7.4): 1.0436844
• Log P: 1.0451517
• 摩尔折射率: 107.3762 cm^3
• 极化性: 37.03686 Å^3
• 极化表面积: 87.04 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: 0.11
• LOG S: -3.23
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5