methyl (3S)-3-amino-4-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate

• ChemBase编号: 630039
• 分子式: C17H18F2N4O3
• 平均质量: 364.3466264
• 单一同位素质量: 364.1346969
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@H](CC(=O)OC)N)c1cc(c(cc1)F)F
• Canonical SMILES: COC(=O)C[C@@H](C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)N
• InChI: InChI=1S/C17H18F2N4O3/c1-26-15(24)7-13(20)17(25)23-5-4-14-10(8-23)16(22-21-14)9-2-3-11(18)12(19)6-9/h2-3,6,13H,4-5,7-8,20H2,1H3,(H,21,22)/t13-/m0/s1
• InChIKey: DIAVHECFELXVAI-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-3-amino-4-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
• IUPAC传统名: methyl (3S)-3-amino-4-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
• 别名: methyl (3S)-3-amino-4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.038287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3265572
• LogD (pH = 7.4): 0.28778756
• Log P: 0.6441052
• 摩尔折射率: 89.7119 cm^3
• 极化性: 34.999477 Å^3
• 极化表面积: 101.31 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.5
• 极化表面积: 101.31 Å^2