1-ethyl-5-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 559765
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(C(=O)NC(c2n(ccn2)C)CCC)c(n(nc1)CC)C
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C15H23N5O/c1-5-7-13(14-16-8-9-19(14)4)18-15(21)12-10-17-20(6-2)11(12)3/h8-10,13H,5-7H2,1-4H3,(H,18,21)
• InChIKey: XHYYMRGSYPMDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-5-methyl-N-[1-(1-methylimidazol-2-yl)butyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-5-methyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.783041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9605718
• LogD (pH = 7.4): 1.4554207
• Log P: 1.4704925
• 摩尔折射率: 94.2448 cm^3
• 极化性: 30.886433 Å^3
• 极化表面积: 64.74 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: 1.18
• LOG S: -2.32
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6