3-(2-{2-[2-(propylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 323803
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: c1(n(ccn1)CCc1[nH]c(=O)[nH]n1)c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)c1nccn1CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H17N7OS/c1-2-7-23-14-16-8-10(9-17-14)12-15-4-6-21(12)5-3-11-18-13(22)20-19-11/h4,6,8-9H,2-3,5,7H2,1H3,(H2,18,19,20,22)
• InChIKey: XYADDWODYGBABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-[2-(propylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-{2-[2-(propylsulfanyl)pyrimidin-5-yl]imidazol-1-yl}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(2-{2-[2-(propylthio)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.561568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2608668
• LogD (pH = 7.4): 1.6053488
• Log P: 1.6407506
• 摩尔折射率: 99.008 cm^3
• 极化性: 33.887108 Å^3
• 极化表面积: 97.09 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: 0.44
• LOG S: -1.99
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 7