3-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 741831
• 分子式: C13H13N3OS
• 平均质量: 259.32682
• 单一同位素质量: 259.07793305
• SMILES: c12C(c3scc(c3)C#CCO)NCCc2[nH]cn1
• Canonical SMILES: OCC#Cc1csc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H13N3OS/c17-5-1-2-9-6-11(18-7-9)13-12-10(3-4-14-13)15-8-16-12/h6-8,13-14,17H,3-5H2,(H,15,16)
• InChIKey: SKLZIFBIYMHVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-[5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-3-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 12.904707
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.60296667
• LogD (pH = 7.4): 0.612088
• Log P: 0.7815897
• 摩尔折射率: 68.7317 cm^3
• 极化性: 26.675997 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.56
• LOG S: 0.39
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3