3-methyl-2-{5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 616651
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCn1c(ncc1)C)c1ncccc1C
• Canonical SMILES: Cc1nccn1CCc1nc(nn1c1ncccc1C)CCc1ccccc1
• InChI: InChI=1S/C22H24N6/c1-17-7-6-13-24-22(17)28-21(12-15-27-16-14-23-18(27)2)25-20(26-28)11-10-19-8-4-3-5-9-19/h3-9,13-14,16H,10-12,15H2,1-2H3
• InChIKey: PQEQNKSXXBAYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 3-methyl-2-{5-[2-(2-methylimidazol-1-yl)ethyl]-3-(2-phenylethyl)-1,2,4-triazol-1-yl}pyridine
• 别名: 3-methyl-2-[5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.224431
• LogD (pH = 7.4): 4.0757446
• Log P: 4.3261743
• 摩尔折射率: 111.6701 cm^3
• 极化性: 41.538223 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.44
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7