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

• ChemBase编号: 718352
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C20H23FN6O/c21-15-3-1-2-14(8-15)17-11-25-26-19(17)13-4-6-27(7-5-13)20(28)18(22)9-16-10-23-12-24-16/h1-3,8,10-13,18H,4-7,9,22H2,(H,23,24)(H,25,26)/t18-/m0/s1
• InChIKey: OTFOURPOJXJXGV-SFHVURJKSA-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}-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(1H-imidazol-4-yl)propan-1-one
• 别名: (2S)-1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-amine

理论计算性质

JChem

• Acid pKa: 13.039542
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.848719
• LogD (pH = 7.4): 0.25897494
• Log P: 0.83672583
• 摩尔折射率: 104.889 cm^3
• 极化性: 40.883297 Å^3
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.47
• LOG S: -3.24
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 5