4-{5-[(2S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 464754
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(onc1c1ccncc1)[C@H]1N(Cc2n(cnc2)C)CCC1
• Canonical SMILES: Cn1cncc1CN1CCC[C@H]1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H18N6O/c1-21-11-18-9-13(21)10-22-8-2-3-14(22)16-19-15(20-23-16)12-4-6-17-7-5-12/h4-7,9,11,14H,2-3,8,10H2,1H3/t14-/m0/s1
• InChIKey: SAAOEZKOGFKDBA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[(2S)-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 4-(5-{(2S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25127804
• LogD (pH = 7.4): 1.10008
• Log P: 1.2146267
• 摩尔折射率: 97.4259 cm^3
• 极化性: 32.995766 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -1.96
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4