2-(2-ethyl-1H-imidazol-1-yl)-N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 469545
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CC(=O)Nc1cc(nn1C(C)C)C
• InChI: InChI=1S/C14H21N5O/c1-5-12-15-6-7-18(12)9-14(20)16-13-8-11(4)17-19(13)10(2)3/h6-8,10H,5,9H2,1-4H3,(H,16,20)
• InChIKey: SJYGRZYTFQIUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-(2-isopropyl-5-methylpyrazol-3-yl)acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.060167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.253212
• LogD (pH = 7.4): 1.0609854
• Log P: 1.2362418
• 摩尔折射率: 89.2546 cm^3
• 极化性: 29.249214 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: 1.18
• LOG S: -2.22
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5