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

• ChemBase编号: 413424
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCn1ccnc1C
• InChI: InChI=1S/C13H19N5O/c1-4-11-9(2)12(17-16-11)13(19)15-6-8-18-7-5-14-10(18)3/h5,7H,4,6,8H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: ZYDTUHZSGQECGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.814777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36474955
• LogD (pH = 7.4): 0.40567628
• Log P: 0.64706635
• 摩尔折射率: 74.2388 cm^3
• 极化性: 27.223036 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: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -3.94
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4