N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 499939
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: n1(c2ncc(C(=O)NC[C@@H]3Oc4c(CC3)cccc4)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H17N5O2/c24-18(14-6-8-17(19-9-14)23-11-21-22-12-23)20-10-15-7-5-13-3-1-2-4-16(13)25-15/h1-4,6,8-9,11-12,15H,5,7,10H2,(H,20,24)/t15-/m1/s1
• InChIKey: RYCNVNMONNRFQZ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4149164
• LogD (pH = 7.4): 1.4153286
• Log P: 1.415334
• Molar Refractivity: 104.4873 cm^3
• Polarizability: 34.651825 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -2.94
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4