2-(4-methyl-1H-imidazol-1-yl)-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 676651
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)Cn1cnc(c1)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)C)Cn1cnc(c1)C
• InChI: InChI=1S/C13H19N5O/c1-9(2)11-5-12(17(4)16-11)15-13(19)7-18-6-10(3)14-8-18/h5-6,8-9H,7H2,1-4H3,(H,15,19)
• InChIKey: OQHHMXURWACQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazol-1-yl)-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-(5-isopropyl-2-methylpyrazol-3-yl)-2-(4-methylimidazol-1-yl)acetamide
• 别名: N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-2-(4-methyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.0935755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21302402
• LogD (pH = 7.4): 0.95891786
• Log P: 1.0141506
• 摩尔折射率: 84.8125 cm^3
• 极化性: 27.414404 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.74
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4