1-(2,3-dihydro-1H-inden-2-yl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 836900
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: n1(c(nnc1C1CCN(C2Cc3c(C2)cccc3)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1Cc2c(C1)cccc2)Cn1cncc1
• InChI: InChI=1S/C22H28N6/c1-2-28-21(15-26-12-9-23-16-26)24-25-22(28)17-7-10-27(11-8-17)20-13-18-5-3-4-6-19(18)14-20/h3-6,9,12,16-17,20H,2,7-8,10-11,13-15H2,1H3
• InChIKey: BASXVMRTLIYJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7737842
• LogD (pH = 7.4): 0.070719905
• Log P: 2.1001341
• Molar Refractivity: 113.1798 cm^3
• Polarizability: 42.196472 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.75
• LOG S: -3.29
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5