N-ethyl-1-methyl-3-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 373105
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1ncccc1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)CC(C)C)Cc1ccccn1
• InChI: InChI=1S/C17H24N4O/c1-5-21(12-14-8-6-7-9-18-14)17(22)16-11-15(10-13(2)3)19-20(16)4/h6-9,11,13H,5,10,12H2,1-4H3
• InChIKey: JGKNQAFZKPVYDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-3-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-5-(2-methylpropyl)-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-ethyl-3-isobutyl-1-methyl-N-(2-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1099164
• LogD (pH = 7.4): 2.1274452
• Log P: 2.1276736
• 摩尔折射率: 98.7608 cm^3
• 极化性: 33.2392 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -0.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6