1-(5-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 575104
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1sc(cc1)C(=O)C)C2
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H17N3O2S/c1-12(23)16-7-8-17(25-16)19(24)22-10-9-14-15(11-22)21-18(20-14)13-5-3-2-4-6-13/h2-8H,9-11H2,1H3,(H,20,21)
• InChIKey: VYYLVXHWXWUBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-{5-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 11.739409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0820231
• LogD (pH = 7.4): 2.3136175
• Log P: 2.31764
• 摩尔折射率: 107.4509 cm^3
• 极化性: 37.048855 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 1.93
• LOG S: -3.41
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3