1-ethyl-3,5-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 853700
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(C(=O)NC(Cc2[nH]nc(c2)C)C)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NC(Cc1[nH]nc(c1)C)C)C
• InChI: InChI=1S/C15H23N5O/c1-6-20-12(5)14(11(4)19-20)15(21)16-9(2)7-13-8-10(3)17-18-13/h8-9H,6-7H2,1-5H3,(H,16,21)(H,17,18)
• InChIKey: ZLZYAPVNJKOJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3,5-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-3,5-dimethyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]pyrazole-4-carboxamide
• 别名: 1-ethyl-3,5-dimethyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.90715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7179391
• LogD (pH = 7.4): 0.71970224
• Log P: 0.71972483
• 摩尔折射率: 95.4795 cm^3
• 极化性: 30.803507 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.6
• LOG S: -2.68
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5