(2S)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}azetidine-2-carboxamide

• ChemBase编号: 427477
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1(nccc1)c1ccc(CN(C(=O)[C@H]2NCC2)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)[C@@H]1CCN1
• InChI: InChI=1S/C15H18N4O/c1-18(15(20)14-7-9-16-14)11-12-3-5-13(6-4-12)19-10-2-8-17-19/h2-6,8,10,14,16H,7,9,11H2,1H3/t14-/m0/s1
• InChIKey: DUWWUNPFYSXSOV-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}azetidine-2-carboxamide
• IUPAC传统名: (2S)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}azetidine-2-carboxamide
• 别名: (2S)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2-azetidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2573886
• LogD (pH = 7.4): -0.8899817
• Log P: 0.8361971
• 摩尔折射率: 78.0096 cm^3
• 极化性: 30.458506 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.54
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4