5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 396194
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(cc3c(c2)CCC3)OC)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C18H24N4O/c1-12-19-18(21-20-12)16-7-4-8-22(16)11-15-9-13-5-3-6-14(13)10-17(15)23-2/h9-10,16H,3-8,11H2,1-2H3,(H,19,20,21)
• InChIKey: DGBVZCPGYVWAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.363762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2492995
• LogD (pH = 7.4): 3.18304
• Log P: 3.1430333
• Molar Refractivity: 92.6569 cm^3
• Polarizability: 34.76623 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -2.35
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4