5-hydroxy-1,2-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-indole-3-carboxamide

• ChemBase ID: 754601
• Molecular Formular: C13H14N6O2
• Molecular Mass: 286.28926
• Monoisotopic Mass: 286.11782372
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)NCc1nnn[nH]1)c(n2C)C
• InChI: InChI=1S/C13H14N6O2/c1-7-12(13(21)14-6-11-15-17-18-16-11)9-5-8(20)3-4-10(9)19(7)2/h3-5,20H,6H2,1-2H3,(H,14,21)(H,15,16,17,18)
• InChIKey: NCYTWARORJIVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,2-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-indole-3-carboxamide
• IUPAC Traditional name: 5-hydroxy-1,2-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)indole-3-carboxamide
• Synonyms: 5-hydroxy-1,2-dimethyl-N-(1H-tetrazol-5-ylmethyl)-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1130567
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.88200605
• LogD (pH = 7.4): -1.2868801
• Log P: 0.31942564
• Molar Refractivity: 79.3471 cm^3
• Polarizability: 29.024696 Å^3
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.08
• LOG S: -1.95
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 3