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

• ChemBase编号: 526594
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c1(nnn[nH]1)C(NC(=O)Nc1cc2c(cc1)CCC2)C
• Canonical SMILES: O=C(NC(c1nnn[nH]1)C)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C13H16N6O/c1-8(12-16-18-19-17-12)14-13(20)15-11-6-5-9-3-2-4-10(9)7-11/h5-8H,2-4H2,1H3,(H2,14,15,20)(H,16,17,18,19)
• InChIKey: WNZSCDULJYOUEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0452614
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.49083045
• LogD (pH = 7.4): 0.1268087
• Log P: 1.7309659
• 摩尔折射率: 78.0697 cm^3
• 极化性: 27.52269 Å^3
• 极化表面积: 95.59 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: 4
• 质子供体: 3
• Log P: 1.59
• LOG S: -2.54
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3