2-(2-methyl-1H-imidazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide

• ChemBase编号: 610460
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1c(ncc1)C
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ccnc1C
• InChI: InChI=1S/C14H15N5O/c1-10-15-7-8-19(10)9-13(20)16-14-11-5-3-4-6-12(11)18(2)17-14/h3-8H,9H2,1-2H3,(H,16,17,20)
• InChIKey: FMLLVRMVNNARFF-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-indazol-3-yl)acetamide
• IUPAC传统名: 2-(2-methylimidazol-1-yl)-N-(1-methylindazol-3-yl)acetamide
• 别名: 2-(2-methyl-1H-imidazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.149915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15166879
• LogD (pH = 7.4): 0.9365456
• Log P: 1.1549972
• 摩尔折射率: 88.2567 cm^3
• 极化性: 29.453648 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.96
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3