1-(3-{[3-(3-hydroxyazetidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase编号: 746546
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(C(=O)N2CC(C2)O)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: OC1CN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H17N3O4/c1-10(20)11-3-2-4-14(5-11)23-9-12-6-15(18-17-12)16(22)19-7-13(21)8-19/h2-6,13,21H,7-9H2,1H3,(H,17,18)
• InChIKey: ZGIOOSRUBJQNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(3-hydroxyazetidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[5-(3-hydroxyazetidine-1-carbonyl)-2H-pyrazol-3-yl]methoxy}phenyl)ethanone
• 别名: 1-[3-({3-[(3-hydroxyazetidin-1-yl)carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 10.078569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20385076
• LogD (pH = 7.4): 0.202976
• Log P: 0.20386317
• 摩尔折射率: 83.5948 cm^3
• 极化性: 31.303793 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.44
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5