3-ethyl-N-[(1R,2S)-2-phenylcyclohexyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 464490
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1([nH]nc(c1)CC)C(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-2-14-12-17(21-20-14)18(22)19-16-11-7-6-10-15(16)13-8-4-3-5-9-13/h3-5,8-9,12,15-16H,2,6-7,10-11H2,1H3,(H,19,22)(H,20,21)/t15-,16+/m0/s1
• InChIKey: MJIJPZHIWKZMFU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[(1R,2S)-2-phenylcyclohexyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-[(1R,2S)-2-phenylcyclohexyl]-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-[(1R*,2S*)-2-phenylcyclohexyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.810047
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.401547
• LogD (pH = 7.4): 3.4000542
• Log P: 3.4017007
• 摩尔折射率: 88.3972 cm^3
• 极化性: 33.49268 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.91
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4