2-(2-methyl-1H-imidazol-1-yl)-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 526911
• 分子式: C10H13N5O
• 平均质量: 219.24312
• 单一同位素质量: 219.11201006
• SMILES: c1(n(ncc1)C)NC(=O)Cn1c(ncc1)C
• Canonical SMILES: O=C(Cn1ccnc1C)Nc1ccnn1C
• InChI: InChI=1S/C10H13N5O/c1-8-11-5-6-15(8)7-10(16)13-9-3-4-12-14(9)2/h3-6H,7H2,1-2H3,(H,13,16)
• InChIKey: SQTRYJHNDNXTRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: -0.45
• LOG S: -1.72
• 极化表面积: 64.74 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.113434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.372456
• LogD (pH = 7.4): -0.5874273
• Log P: -0.36904714
• 摩尔折射率: 70.8688 cm^3
• 极化性: 21.991365 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3