3-ethyl-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 749370
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1([nH]nc(c1C)CC)C(=O)N[C@@H](Cc1ccccc1)COC
• Canonical SMILES: COC[C@@H](NC(=O)c1[nH]nc(c1C)CC)Cc1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-4-15-12(2)16(20-19-15)17(21)18-14(11-22-3)10-13-8-6-5-7-9-13/h5-9,14H,4,10-11H2,1-3H3,(H,18,21)(H,19,20)/t14-/m0/s1
• InChIKey: RKLAYJJQHXVIHN-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[(1S)-1-benzyl-2-methoxyethyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7953415
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6428835
• LogD (pH = 7.4): 2.642982
• Log P: 2.6430006
• 摩尔折射率: 87.9389 cm^3
• 极化性: 32.995903 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.05
• LOG S: -3.15
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7