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

• ChemBase ID: 345059
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: c1(n(c(nn1)C1CCN(C2Cc3c(C2)cccc3)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1Cc2c(C1)cccc2)Cn1cccn1
• InChI: InChI=1S/C22H28N6/c1-2-28-21(16-27-11-5-10-23-27)24-25-22(28)17-8-12-26(13-9-17)20-14-18-6-3-4-7-19(18)15-20/h3-7,10-11,17,20H,2,8-9,12-16H2,1H3
• InChIKey: AXVVLAYOOVQIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.92475283
• LogD (pH = 7.4): 0.4597113
• Log P: 2.4227881
• Molar Refractivity: 124.2317 cm^3
• Polarizability: 42.19016 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: 3.13
• LOG S: -3.61
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5