3-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-4-methyl-N-(propan-2-yl)benzamide

• ChemBase编号: 817948
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: n1(c(ncc1)c1cc(C#N)ccc1)c1cc(C(=O)NC(C)C)ccc1C
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1c1cc(ccc1C)C(=O)NC(C)C
• InChI: InChI=1S/C21H20N4O/c1-14(2)24-21(26)18-8-7-15(3)19(12-18)25-10-9-23-20(25)17-6-4-5-16(11-17)13-22/h4-12,14H,1-3H3,(H,24,26)
• InChIKey: VPAMEZTYWXMFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-4-methyl-N-(propan-2-yl)benzamide
• IUPAC传统名: 3-[2-(3-cyanophenyl)imidazol-1-yl]-N-isopropyl-4-methylbenzamide
• 别名: 3-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-N-isopropyl-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.580639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5739698
• LogD (pH = 7.4): 3.9687328
• Log P: 3.9783974
• 摩尔折射率: 123.0133 cm^3
• 极化性: 39.65513 Å^3
• 极化表面积: 70.71 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: 4.02
• LOG S: -5.41
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 4