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

• ChemBase编号: 551550
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1cc(nn1C)CC(C)C)CC(C)C
• InChI: InChI=1S/C15H27N3O2/c1-10(2)6-12-8-14(18(5)17-12)15(20)16-13(9-19)7-11(3)4/h8,10-11,13,19H,6-7,9H2,1-5H3,(H,16,20)/t13-/m0/s1
• InChIKey: YTXBISGBBUJAIH-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.415356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9394131
• LogD (pH = 7.4): 1.9394991
• Log P: 1.9395003
• 摩尔折射率: 91.5667 cm^3
• 极化性: 30.699837 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 1.75
• LOG S: -2.75
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7