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

• ChemBase编号: 838735
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c12c(n[nH]c1CCN(C(=O)Cn1ncc3c1cccc3)C2)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)Cn1ncc2c1cccc2
• InChI: InChI=1S/C21H18FN5O/c22-17-7-3-2-6-15(17)21-16-12-26(10-9-18(16)24-25-21)20(28)13-27-19-8-4-1-5-14(19)11-23-27/h1-8,11H,9-10,12-13H2,(H,24,25)
• InChIKey: NKSKUWUERIJVMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.335519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.473955
• LogD (pH = 7.4): 2.4739983
• Log P: 2.4739995
• 摩尔折射率: 115.5674 cm^3
• 极化性: 41.328373 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.43
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3