1-(2,3-dihydro-1H-inden-2-yl)-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 671709
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: n1c(nn(c1C)C)NC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C14H17N5O/c1-9-15-13(18-19(9)2)17-14(20)16-12-7-10-5-3-4-6-11(10)8-12/h3-6,12H,7-8H2,1-2H3,(H2,16,17,18,20)
• InChIKey: JKRUUJHDGLAZHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.685241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7570671
• LogD (pH = 7.4): 1.7570463
• Log P: 1.7570678
• 摩尔折射率: 89.306 cm^3
• 极化性: 28.359169 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.86
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 2