1-[3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 346650
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)COc1cnccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)COc1cccnc1
• InChI: InChI=1S/C19H17FN4O2/c20-14-5-3-13(4-6-14)19-16-11-24(9-7-17(16)22-23-19)18(25)12-26-15-2-1-8-21-10-15/h1-6,8,10H,7,9,11-12H2,(H,22,23)
• InChIKey: NLHFJJFFHISGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: 3-(4-fluorophenyl)-5-[(pyridin-3-yloxy)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.091276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5861585
• LogD (pH = 7.4): 1.6510081
• Log P: 1.6519178
• 摩尔折射率: 94.6426 cm^3
• 极化性: 36.79515 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.46
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4