5-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 352529
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C18H23N7O/c1-12(2)9-15(17-20-11-22-24(17)4)23-18(26)14-10-21-25(13(14)3)16-7-5-6-8-19-16/h5-8,10-12,15H,9H2,1-4H3,(H,23,26)
• InChIKey: APVVJQFOAJXGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1-(pyridin-2-yl)pyrazole-4-carboxamide
• 别名: 5-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-pyridin-2-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.785341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0714905
• LogD (pH = 7.4): 2.0715787
• Log P: 2.0715816
• 摩尔折射率: 111.8857 cm^3
• 极化性: 36.949394 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.27
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6