N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 550674
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NCCn1ccnc1CC
• InChI: InChI=1S/C15H23N5O/c1-4-8-20-11-13(12(3)18-20)15(21)17-7-10-19-9-6-16-14(19)5-2/h6,9,11H,4-5,7-8,10H2,1-3H3,(H,17,21)
• InChIKey: VPPMXEFPRIOWRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.475913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2235347
• LogD (pH = 7.4): 1.0217245
• Log P: 1.2166502
• 摩尔折射率: 93.8087 cm^3
• 极化性: 30.889297 Å^3
• 极化表面积: 64.74 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: 1.24
• LOG S: -2.37
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7