(1s,4s)-4-hydroxy-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]cyclohexane-1-carboxamide

• ChemBase编号: 647345
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(NC(Cn1nccc1)c1ccccc1)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C18H23N3O2/c22-16-9-7-15(8-10-16)18(23)20-17(13-21-12-4-11-19-21)14-5-2-1-3-6-14/h1-6,11-12,15-17,22H,7-10,13H2,(H,20,23)/t15-,16+,17?
• InChIKey: WREBWCWBWVJEEV-SJPCQFCGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]cyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6094055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9338614
• LogD (pH = 7.4): 1.9339906
• Log P: 1.9339925
• 摩尔折射率: 99.5095 cm^3
• 极化性: 34.39961 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.71
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5