(2S)-2-amino-1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 467571
• 分子式: C19H25FN4OS
• 平均质量: 376.4914032
• 单一同位素质量: 376.17331066
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@@H](N)CCSC)CC1)c1cc(F)ccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F)N
• InChI: InChI=1S/C19H25FN4OS/c1-26-10-7-17(21)19(25)24-8-5-13(6-9-24)18-16(12-22-23-18)14-3-2-4-15(20)11-14/h2-4,11-13,17H,5-10,21H2,1H3,(H,22,23)/t17-/m0/s1
• InChIKey: DWSRODFVSRYRRM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: (2S)-2-amino-1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-(methylsulfanyl)butan-1-one
• 别名: (2S)-1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-(methylthio)-1-oxobutan-2-amine

理论计算性质

JChem

• Acid pKa: 13.982629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.74547124
• LogD (pH = 7.4): 0.87539935
• Log P: 1.9204744
• 摩尔折射率: 104.9817 cm^3
• 极化性: 41.214325 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.51
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 6