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

• ChemBase编号: 459505
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1cc(ncc1)C)C(n1c(ncc1)C)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C(n1ccnc1C)C)CCc1ccccc1
• InChI: InChI=1S/C22H24N6/c1-16-15-20(11-12-23-16)28-22(17(2)27-14-13-24-18(27)3)25-21(26-28)10-9-19-7-5-4-6-8-19/h4-8,11-15,17H,9-10H2,1-3H3
• InChIKey: BPZPILZEKMHQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-methyl-4-{5-[1-(2-methylimidazol-1-yl)ethyl]-3-(2-phenylethyl)-1,2,4-triazol-1-yl}pyridine
• 别名: 2-methyl-4-[5-[1-(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): 1.1587472
• LogD (pH = 7.4): 2.8128757
• Log P: 3.7344358
• 摩尔折射率: 110.7014 cm^3
• 极化性: 42.291317 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.59
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6