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

• ChemBase编号: 678180
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N[C@@H]1[C@@H](OCc2ccccc2)CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-22(20-14-19(25-26-20)17-10-6-7-13-23-17)24-18-11-4-5-12-21(18)28-15-16-8-2-1-3-9-16/h1-3,6-10,13-14,18,21H,4-5,11-12,15H2,(H,24,27)(H,25,26)/t18-,21-/m0/s1
• InChIKey: PGAKDHIYVYIGNL-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.852762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5647604
• LogD (pH = 7.4): 3.5502934
• Log P: 3.5649674
• 摩尔折射率: 107.5728 cm^3
• 极化性: 42.488083 Å^3
• 极化表面积: 79.9 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: 2.21
• LOG S: -3.83
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6