1-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1H-indole-6-carboxamide

• ChemBase ID: 615202
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: n1nccn1CCCNC(=O)c1cc2n(ccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCCn1nncc1
• InChI: InChI=1S/C15H17N5O/c1-19-9-5-12-3-4-13(11-14(12)19)15(21)16-6-2-8-20-10-7-17-18-20/h3-5,7,9-11H,2,6,8H2,1H3,(H,16,21)
• InChIKey: RAXKAPOLQVWRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1H-indole-6-carboxamide
• IUPAC Traditional name: 1-methyl-N-[3-(1,2,3-triazol-1-yl)propyl]indole-6-carboxamide
• Synonyms: 1-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.987696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2786572
• LogD (pH = 7.4): 1.278665
• Log P: 1.2786651
• Molar Refractivity: 92.2311 cm^3
• Polarizability: 31.172827 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.1
• LOG S: -2.21
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5