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

• ChemBase编号: 537705
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: c12c(n[nH]c2CCN(C(=O)c2sc(cc2)C(=O)C)C1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C19H17N3O2S/c1-12(23)16-7-8-17(25-16)19(24)22-10-9-15-14(11-22)18(21-20-15)13-5-3-2-4-6-13/h2-8H,9-11H2,1H3,(H,20,21)
• InChIKey: OJDQHLKIIFUIHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.973078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6670346
• LogD (pH = 7.4): 2.6671262
• Log P: 2.6671276
• 摩尔折射率: 98.3683 cm^3
• 极化性: 37.718338 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: 2.71
• LOG S: -4.33
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3