N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 441607
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@@H](Cc1ccccc1)COC
• Canonical SMILES: COC[C@@H](NC(=O)c1cc(nn1C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H25N3O2/c1-13(2)16-11-17(21(3)20-16)18(22)19-15(12-23-4)10-14-8-6-5-7-9-14/h5-9,11,13,15H,10,12H2,1-4H3,(H,19,22)/t15-/m0/s1
• InChIKey: AKXUXRZQXBLNNQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
• 别名: N-[(1S)-1-benzyl-2-methoxyethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.501802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7961655
• LogD (pH = 7.4): 2.7962406
• Log P: 2.7962415
• 摩尔折射率: 102.6882 cm^3
• 极化性: 34.83232 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7