N,1-dimethyl-3-(2-methylpropyl)-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 826076
• 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(Cc1c(cncc1)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1ccncc1C)C)C)C
• InChI: InChI=1S/C17H24N4O/c1-12(2)8-15-9-16(21(5)19-15)17(22)20(4)11-14-6-7-18-10-13(14)3/h6-7,9-10,12H,8,11H2,1-5H3
• InChIKey: QWVLPLCKRFUSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(2-methylpropyl)-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-5-(2-methylpropyl)-N-[(3-methylpyridin-4-yl)methyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,1-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]-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): 1.9271369
• LogD (pH = 7.4): 2.1974578
• Log P: 2.2028153
• 摩尔折射率: 99.5756 cm^3
• 极化性: 33.161877 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -0.77
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5