N-(4-{1-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1H-imidazol-2-yl}phenyl)acetamide

• ChemBase编号: 352373
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nn(c2c1cc(cc2)C)C)Cn1c(ncc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1Cc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H21N5O/c1-14-4-9-20-18(12-14)19(24-25(20)3)13-26-11-10-22-21(26)16-5-7-17(8-6-16)23-15(2)27/h4-12H,13H2,1-3H3,(H,23,27)
• InChIKey: UIVAYNIIXKITQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1H-imidazol-2-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[(1,5-dimethylindazol-3-yl)methyl]imidazol-2-yl}phenyl)acetamide
• 别名: N-(4-{1-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1H-imidazol-2-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.00391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5244906
• LogD (pH = 7.4): 3.0867467
• Log P: 3.1070368
• 摩尔折射率: 128.2368 cm^3
• 极化性: 41.50068 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: 2.75
• LOG S: -4.17
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4