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

• ChemBase ID: 746490
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: c1(n(c(nn1)C1CCN(C2Cc3c(C2)cccc3)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1Cc2c(C1)cccc2)Cn1cncn1
• InChI: InChI=1S/C21H27N7/c1-2-28-20(13-27-15-22-14-23-27)24-25-21(28)16-7-9-26(10-8-16)19-11-17-5-3-4-6-18(17)12-19/h3-6,14-16,19H,2,7-13H2,1H3
• InChIKey: BZRZRSAEAOQIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6109602
• LogD (pH = 7.4): -0.22556789
• Log P: 1.7362686
• Molar Refractivity: 123.4058 cm^3
• Polarizability: 41.30786 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -2.74
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5