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

• ChemBase ID: 610577
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C17H21N5O/c1-4-22-10-19-21-15(22)7-8-18-17(23)16-12(3)13-9-11(2)5-6-14(13)20-16/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,18,23)
• InChIKey: SVQZSNOXOWGJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787242
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6292207
• LogD (pH = 7.4): 1.6293805
• Log P: 1.6293827
• Molar Refractivity: 92.5348 cm^3
• Polarizability: 34.709793 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: 1.13
• LOG S: -2.43
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5