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

• ChemBase编号: 335521
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1n(c2c(c1CNC(=O)Cn1c(ncc1)c1ccccc1)cc(cc2)C)C
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H21N5O/c1-15-8-9-19-17(12-15)18(24-25(19)2)13-23-20(27)14-26-11-10-22-21(26)16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,23,27)
• InChIKey: VVVQYVHOUUIMCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.2016492
• LogD (pH = 7.4): 2.7453566
• Log P: 2.764043
• 摩尔折射率: 126.1773 cm^3
• 极化性: 41.59665 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.698511
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.43
• LOG S: -3.9
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1