6-ethyl-2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}quinoline-4-carboxamide

• ChemBase ID: 323284
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n12c(nnc1CCC2)CNC(=O)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C19H21N5O/c1-3-13-6-7-16-14(10-13)15(9-12(2)21-16)19(25)20-11-18-23-22-17-5-4-8-24(17)18/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,20,25)
• InChIKey: NYTLAAOOAXJXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}quinoline-4-carboxamide
• IUPAC Traditional name: 6-ethyl-2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}quinoline-4-carboxamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-ethyl-2-methylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.044186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5813348
• LogD (pH = 7.4): 1.5869665
• Log P: 1.5870388
• Molar Refractivity: 97.5314 cm^3
• Polarizability: 37.150486 Å^3
• Polar Surface Area: 72.7 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.27
• Polar Surface Area: 72.7 Å^2