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

• ChemBase编号: 560486
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C21H22N4O/c26-21(20-14-19(24-25-20)18-12-6-7-13-22-18)23-17-11-5-4-10-16(17)15-8-2-1-3-9-15/h1-3,6-9,12-14,16-17H,4-5,10-11H2,(H,23,26)(H,24,25)/t16-,17+/m0/s1
• InChIKey: MWHRVALEZZTWOK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.854582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.770842
• LogD (pH = 7.4): 3.7564344
• Log P: 3.7710483
• 摩尔折射率: 101.4141 cm^3
• 极化性: 39.973576 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.55
• LOG S: -3.9
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4