4-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4H-1,2,4-triazole

• ChemBase ID: 400362
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1(cnnc1)CC1c2c(CCO1)cccc2
• Canonical SMILES: c1ccc2c(c1)C(OCC2)Cn1cnnc1
• InChI: InChI=1S/C12H13N3O/c1-2-4-11-10(3-1)5-6-16-12(11)7-15-8-13-14-9-15/h1-4,8-9,12H,5-7H2
• InChIKey: PWBYTOVWMKMVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,2,4-triazole
• Synonyms: 4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89488834
• LogD (pH = 7.4): 0.89515007
• Log P: 0.8951534
• Molar Refractivity: 62.7616 cm^3
• Polarizability: 23.022463 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.11
• LOG S: -0.86
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2