1-ethyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 795540
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1cc(nn1CC)CC(C)C)CC(C)C
• InChI: InChI=1S/C16H29N3O2/c1-6-19-15(9-13(18-19)7-11(2)3)16(21)17-14(10-20)8-12(4)5/h9,11-12,14,20H,6-8,10H2,1-5H3,(H,17,21)/t14-/m0/s1
• InChIKey: ZPOMRFYQWGVDKQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.401319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2962267
• LogD (pH = 7.4): 2.296307
• Log P: 2.2963083
• 摩尔折射率: 96.3153 cm^3
• 极化性: 32.537926 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8