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

• ChemBase ID: 609402
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: n12c(nnc1CCC2)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1nnc2n1CCC2
• InChI: InChI=1S/C16H18N4O2/c21-16(12-8-11-4-1-2-5-13(11)22-10-12)17-9-15-19-18-14-6-3-7-20(14)15/h1-2,4-5,12H,3,6-10H2,(H,17,21)
• InChIKey: GUWJZBXYKDYLCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.023008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3875048
• LogD (pH = 7.4): 0.38787317
• Log P: 0.3878788
• Molar Refractivity: 82.5799 cm^3
• Polarizability: 30.878061 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -1.69
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3