1-methyl-N-[3-methyl-1-(pyridin-3-yl)butyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 395655
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(c1cnccc1)CC(C)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC(c1cccnc1)CC(C)C)C
• InChI: InChI=1S/C18H26N4O/c1-5-7-15-11-17(22(4)21-15)18(23)20-16(10-13(2)3)14-8-6-9-19-12-14/h6,8-9,11-13,16H,5,7,10H2,1-4H3,(H,20,23)
• InChIKey: AJAOWHMZPOQVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-methyl-1-(pyridin-3-yl)butyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[3-methyl-1-(pyridin-3-yl)butyl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[3-methyl-1-(3-pyridinyl)butyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.454508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7804973
• LogD (pH = 7.4): 2.8484266
• Log P: 2.8493838
• 摩尔折射率: 103.1815 cm^3
• 极化性: 35.079327 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.48
• LOG S: -2.31
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7