1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 703616
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: c1(nnn(c1)C[C@@H]1Oc2c(CC1)cccc2)c1ncc[nH]1
• Canonical SMILES: c1ccc2c(c1)O[C@H](CC2)Cn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C15H15N5O/c1-2-4-14-11(3-1)5-6-12(21-14)9-20-10-13(18-19-20)15-16-7-8-17-15/h1-4,7-8,10,12H,5-6,9H2,(H,16,17)/t12-/m1/s1
• InChIKey: RCKZKUPCWPHOTD-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-(1H-imidazol-2-yl)-1,2,3-triazole
• Synonyms: 1-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.964416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.409986
• LogD (pH = 7.4): 2.4992456
• Log P: 2.5006545
• Molar Refractivity: 99.1358 cm^3
• Polarizability: 30.10848 Å^3
• Polar Surface Area: 68.62 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: 1.69
• LOG S: -2.69
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3