2-(5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)-1H-imidazole

• ChemBase编号: 429327
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c12CN(C(=O)c3sc(c4ncc[nH]4)cc3)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C16H17N5OS/c1-2-11-10-9-21(8-5-12(10)20-19-11)16(22)14-4-3-13(23-14)15-17-6-7-18-15/h3-4,6-7H,2,5,8-9H2,1H3,(H,17,18)(H,19,20)
• InChIKey: NXMRIQITJDHEJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)-1H-imidazole
• IUPAC传统名: 2-(5-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)-1H-imidazole
• 别名: 3-ethyl-5-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.749969
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3688297
• LogD (pH = 7.4): 1.6726222
• Log P: 1.6788772
• 摩尔折射率: 100.4761 cm^3
• 极化性: 33.744274 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.13
• LOG S: -3.41
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3