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

• ChemBase编号: 385464
• 分子式: C14H15FN4O
• 平均质量: 274.2935032
• 单一同位素质量: 274.12298934
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN)c1cc(F)ccc1
• Canonical SMILES: NCC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C14H15FN4O/c15-10-3-1-2-9(6-10)14-11-8-19(13(20)7-16)5-4-12(11)17-18-14/h1-3,6H,4-5,7-8,16H2,(H,17,18)
• InChIKey: BHABJWYZOKCEDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.00805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0591884
• LogD (pH = 7.4): -0.37498158
• Log P: 0.42855686
• 摩尔折射率: 74.1971 cm^3
• 极化性: 28.946444 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.02
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2