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

• ChemBase ID: 831713
• Molecular Formular: C12H13N7O
• Molecular Mass: 271.27792
• Monoisotopic Mass: 271.11815807
• SMILES: c1(nnn[nH]1)NC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(Nc1nnn[nH]1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C12H13N7O/c20-12(14-11-15-17-18-16-11)13-6-8-19-7-5-9-3-1-2-4-10(9)19/h1-5,7H,6,8H2,(H3,13,14,15,16,17,18,20)
• InChIKey: RAACWBJOYURFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-indol-1-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• IUPAC Traditional name: 1-[2-(indol-1-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-N'-1H-tetrazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8373344
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.410399
• LogD (pH = 7.4): -0.44599712
• Log P: 1.1652855
• Molar Refractivity: 76.3005 cm^3
• Polarizability: 28.062357 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.37
• LOG S: -1.5
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 4