{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 633401
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(c(nc([nH]1)CNC(Cn1ncnc1)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(Cn1ncnc1)C
• InChI: InChI=1S/C21H23N7/c1-15-6-8-17(9-7-15)20-21(18-5-3-4-10-23-18)27-19(26-20)11-24-16(2)12-28-14-22-13-25-28/h3-10,13-14,16,24H,11-12H2,1-2H3,(H,26,27)
• InChIKey: LUJCFBACPOBXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 11.094845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6472128
• LogD (pH = 7.4): 2.3145466
• Log P: 2.7278287
• 摩尔折射率: 120.4633 cm^3
• 极化性: 44.300423 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.52
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7