3,5-dimethyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1H-indole-2-carboxamide

• ChemBase ID: 745755
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCCCn1nncc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C16H19N5O/c1-11-4-5-14-13(10-11)12(2)15(19-14)16(22)17-6-3-8-21-9-7-18-20-21/h4-5,7,9-10,19H,3,6,8H2,1-2H3,(H,17,22)
• InChIKey: FPJNSRFBCQHQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7877445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.001825
• LogD (pH = 7.4): 2.0018327
• Log P: 2.001833
• Molar Refractivity: 97.2943 cm^3
• Polarizability: 32.94474 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -3.63
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5