N-{2-[1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-imidazol-4-yl]ethyl}acetamide

• ChemBase编号: 452885
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(n2cnc(c2)CCNC(=O)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)n1cnc(c1)CCNC(=O)C)C
• InChI: InChI=1S/C13H19N5O/c1-4-18-8-13(10(2)16-18)17-7-12(15-9-17)5-6-14-11(3)19/h7-9H,4-6H2,1-3H3,(H,14,19)
• InChIKey: WYVCUNKKJSGYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-imidazol-4-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-(1-ethyl-3-methylpyrazol-4-yl)imidazol-4-yl]ethyl}acetamide
• 别名: N-{2-[1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-imidazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.485512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59230524
• LogD (pH = 7.4): -0.09956073
• Log P: -0.08445185
• 摩尔折射率: 94.3443 cm^3
• 极化性: 28.16588 Å^3
• 极化表面积: 64.74 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: 1
• Log P: -0.37
• LOG S: -2.1
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5