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

• ChemBase编号: 557099
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCCc1sccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1)CCCc1cccs1
• InChI: InChI=1S/C20H21N3OS/c24-19(10-4-8-16-9-5-13-25-16)23-12-11-18-17(14-23)20(22-21-18)15-6-2-1-3-7-15/h1-3,5-7,9,13H,4,8,10-12,14H2,(H,21,22)
• InChIKey: VROUIQWJROKEKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066814
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8462503
• LogD (pH = 7.4): 3.846342
• Log P: 3.8463433
• 摩尔折射率: 101.5888 cm^3
• 极化性: 39.699787 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.5
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5