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

• ChemBase编号: 652868
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C18H26N4O/c1-6-15(16-10-13(4)7-8-19-16)20-18(23)17-11-14(9-12(2)3)21-22(17)5/h7-8,10-12,15H,6,9H2,1-5H3,(H,20,23)
• InChIKey: WQTHHQIGHIWEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[1-(4-methylpyridin-2-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[1-(4-methylpyridin-2-yl)propyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[1-(4-methyl-2-pyridinyl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.392074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.074698
• LogD (pH = 7.4): 3.1508281
• Log P: 3.1518977
• 摩尔折射率: 103.1746 cm^3
• 极化性: 35.00197 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.41
• LOG S: -2.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6