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

• ChemBase编号: 546740
• 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)CCc1c([nH]nc1C)C)c1ncccc1
• Canonical SMILES: Cc1[nH]nc(c1CCc1nc(nn1c1ccccn1)CCc1ccccc1)C
• InChI: InChI=1S/C22H24N6/c1-16-19(17(2)26-25-16)12-14-22-24-20(13-11-18-8-4-3-5-9-18)27-28(22)21-10-6-7-15-23-21/h3-10,15H,11-14H2,1-2H3,(H,25,26)
• InChIKey: OYYUZAJOGBMCQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.282349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5505414
• LogD (pH = 7.4): 4.5544
• Log P: 4.554449
• 摩尔折射率: 112.8899 cm^3
• 极化性: 41.53032 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 3.74
• LOG S: -5.11
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7