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

• ChemBase编号: 661952
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@@H](c2ccccc2)N)C1)c1c(F)cccc1
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C20H19FN4O/c21-16-9-5-4-8-14(16)19-15-12-25(11-10-17(15)23-24-19)20(26)18(22)13-6-2-1-3-7-13/h1-9,18H,10-12,22H2,(H,23,24)/t18-/m1/s1
• InChIKey: VIEWDKJUISRMRX-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethan-1-one
• IUPAC传统名: (2R)-2-amino-1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
• 别名: (1R)-2-[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-1-phenylethanamine

理论计算性质

JChem

• Acid pKa: 13.335518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19453743
• LogD (pH = 7.4): 1.8681414
• Log P: 2.3649862
• 摩尔折射率: 98.555 cm^3
• 极化性: 38.5394 Å^3
• 极化表面积: 75.01 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: 2
• Log P: 3.35
• LOG S: -4.62
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3