N-(1-methyl-1H-indazol-3-yl)-2-[2-(4-methylbenzoyl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 374751
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1c(C(=O)c2ccc(cc2)C)ncc1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ccnc1C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H19N5O2/c1-14-7-9-15(10-8-14)19(28)21-22-11-12-26(21)13-18(27)23-20-16-5-3-4-6-17(16)25(2)24-20/h3-12H,13H2,1-2H3,(H,23,24,27)
• InChIKey: XCGQMDDDAHKPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-3-yl)-2-[2-(4-methylbenzoyl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(4-methylbenzoyl)imidazol-1-yl]-N-(1-methylindazol-3-yl)acetamide
• 别名: 2-[2-(4-methylbenzoyl)-1H-imidazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.14969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3694663
• LogD (pH = 7.4): 3.3820148
• Log P: 3.3822517
• 摩尔折射率: 118.9099 cm^3
• 极化性: 41.11388 Å^3
• 极化表面积: 81.81 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.45
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5