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

• ChemBase编号: 418585
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1cc2c(cc1)CCC2)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H19N5O/c1-9(14-17-10(2)19-20-14)16-15(21)18-13-7-6-11-4-3-5-12(11)8-13/h6-9H,3-5H2,1-2H3,(H2,16,18,21)(H,17,19,20)
• InChIKey: JCWYJBIQABVNGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026883
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8105037
• LogD (pH = 7.4): 2.8010676
• Log P: 2.810918
• 摩尔折射率: 83.295 cm^3
• 极化性: 30.116535 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.01
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3