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

• ChemBase编号: 633979
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: c1(c2n(ccn2)C)cn(nc1)CC(=O)Nc1n(ncc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ncc(c1)c1nccn1C
• InChI: InChI=1S/C13H15N7O/c1-18-6-5-14-13(18)10-7-16-20(8-10)9-12(21)17-11-3-4-15-19(11)2/h3-8H,9H2,1-2H3,(H,17,21)
• InChIKey: OJMFSYNFZTYGMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.077239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42863795
• LogD (pH = 7.4): -0.048516247
• Log P: -0.03948156
• 摩尔折射率: 110.4331 cm^3
• 极化性: 29.059345 Å^3
• 极化表面积: 82.56 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: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.48
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 4