2-hydroxy-N-[(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 709927
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(nccc1)c1cc(CN2CC(CNC(=O)CO)CC2)ccc1
• Canonical SMILES: OCC(=O)NCC1CCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H22N4O2/c22-13-17(23)18-10-15-5-8-20(12-15)11-14-3-1-4-16(9-14)21-7-2-6-19-21/h1-4,6-7,9,15,22H,5,8,10-13H2,(H,18,23)
• InChIKey: XJOFIHUCRXFMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-hydroxy-N-[(1-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• 别名: 2-hydroxy-N-({1-[3-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.632453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9203646
• LogD (pH = 7.4): -1.318044
• Log P: 0.27082625
• 摩尔折射率: 89.6084 cm^3
• 极化性: 34.757847 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.82
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6