N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 671460
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(NC(=O)N2C(C=CC2)CC)cc(nn1C)C(C)(C)C
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C15H24N4O/c1-6-11-8-7-9-19(11)14(20)16-13-10-12(15(2,3)4)17-18(13)5/h7-8,10-11H,6,9H2,1-5H3,(H,16,20)
• InChIKey: GSXCUROGYUAUIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: N-(5-tert-butyl-2-methylpyrazol-3-yl)-2-ethyl-2,5-dihydropyrrole-1-carboxamide
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.190414
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0673296
• LogD (pH = 7.4): 3.0676043
• Log P: 3.0676086
• 摩尔折射率: 93.1341 cm^3
• 极化性: 30.438093 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3