5-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase ID: 775793
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H15N5O2/c1-8-16-13(19-18-8)7-15-14(20)12-6-9-5-10(21-2)3-4-11(9)17-12/h3-6,17H,7H2,1-2H3,(H,15,20)(H,16,18,19)
• InChIKey: MSZLEOZNOZRHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide
• Synonyms: 5-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045111
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.85334176
• LogD (pH = 7.4): 0.84434706
• Log P: 0.85379773
• Molar Refractivity: 78.8858 cm^3
• Polarizability: 30.0143 Å^3
• Polar Surface Area: 95.69 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: 1.17
• LOG S: -2.28
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 4