(2S)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-hydroxy-2-(methylamino)propanamide

• ChemBase编号: 344343
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@@H](NC)CO)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: OC[C@@H](C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1)NC
• InChI: InChI=1S/C19H20FN5O2/c1-21-15(11-26)19(27)23-10-16-24-17(12-5-4-6-13(20)9-12)18(25-16)14-7-2-3-8-22-14/h2-9,15,21,26H,10-11H2,1H3,(H,23,27)(H,24,25)/t15-/m0/s1
• InChIKey: MLRUXSQFCCPGGR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-hydroxy-2-(methylamino)propanamide
• IUPAC传统名: (2S)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-hydroxy-2-(methylamino)propanamide
• 别名: (2S)-N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-3-hydroxy-2-(methylamino)propanamide

理论计算性质

JChem

• Acid pKa: 10.906661
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.8942411
• LogD (pH = 7.4): -0.15351063
• Log P: 0.8140441
• 摩尔折射率: 97.8943 cm^3
• 极化性: 40.35173 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.72
• LOG S: -3.36
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 7