2-({[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyrimidine

• ChemBase编号: 648976
• 分子式: C20H18N6S
• 平均质量: 374.46212
• 单一同位素质量: 374.13136561
• SMILES: n1(c(nc(n1)CCc1ccccc1)CSc1ncccn1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1nc(nc1CSc1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C20H18N6S/c1-2-7-16(8-3-1)10-11-17-24-19(15-27-20-22-13-6-14-23-20)26(25-17)18-9-4-5-12-21-18/h1-9,12-14H,10-11,15H2
• InChIKey: CXSRRNWXTHMHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyrimidine
• IUPAC传统名: 2-({[5-(2-phenylethyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}sulfanyl)pyrimidine
• 别名: 2-({[3-(2-phenylethyl)-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl]methyl}thio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.314646
• LogD (pH = 7.4): 4.3147507
• Log P: 4.314752
• 摩尔折射率: 109.1541 cm^3
• 极化性: 40.800026 Å^3
• 极化表面积: 69.38 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: 0
• Log P: 3.47
• LOG S: -4.89
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 7