3-phenyl-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 817778
• 分子式: C17H15N3OS
• 平均质量: 309.3855
• 单一同位素质量: 309.09358312
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cscc2)C1)c1ccccc1
• Canonical SMILES: O=C(c1cscc1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C17H15N3OS/c21-17(13-7-9-22-11-13)20-8-6-15-14(10-20)16(19-18-15)12-4-2-1-3-5-12/h1-5,7,9,11H,6,8,10H2,(H,18,19)
• InChIKey: CRHAPQLRSDQXEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-phenyl-5-(thiophene-3-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-phenyl-5-(3-thienylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Log P: 2.8446012
• 摩尔折射率: 88.3973 cm^3
• 极化性: 33.96089 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.066698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8445082
• LogD (pH = 7.4): 2.8446

Provided by Chembridge

• Log P: 3.05
• LOG S: -4.64
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1