1-(2,3-dihydro-1H-inden-4-yl)-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 526375
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: n1c([nH]nc1)SCCNC(=O)Nc1c2c(CCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1CCC2)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H17N5OS/c20-13(15-7-8-21-14-16-9-17-19-14)18-12-6-2-4-10-3-1-5-11(10)12/h2,4,6,9H,1,3,5,7-8H2,(H2,15,18,20)(H,16,17,19)
• InChIKey: ZYJBLBVHVRRWME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-4-yl)-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-4-yl)-3-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]urea
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-N'-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.4075084
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5757165
• LogD (pH = 7.4): 2.2939594
• Log P: 2.5809393
• 摩尔折射率: 86.7615 cm^3
• 极化性: 31.434034 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.62
• LOG S: -3.65
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5