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

• ChemBase编号: 669852
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: c1(nnn[nH]1)NC(=O)NCCc1c([nH]c2c1cccc2)C
• Canonical SMILES: O=C(Nc1nnn[nH]1)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C13H15N7O/c1-8-9(10-4-2-3-5-11(10)15-8)6-7-14-13(21)16-12-17-19-20-18-12/h2-5,15H,6-7H2,1H3,(H3,14,16,17,18,19,20,21)
• InChIKey: HCTQAZOLOSBIOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.83738
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.22309665
• LogD (pH = 7.4): -0.25869825
• Log P: 1.3525841
• 摩尔折射率: 81.8321 cm^3
• 极化性: 29.820751 Å^3
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.39
• LOG S: -1.62
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 4