3-({4-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}methyl)piperidine

• ChemBase ID: 742213
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: c1(n(nc(n1)C)C1Cc2c(C1)cccc2)c1nnn(c1)CC1CNCCC1
• Canonical SMILES: Cc1nn(c(n1)c1nnn(c1)CC1CCCNC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H25N7/c1-14-22-20(19-13-26(25-23-19)12-15-5-4-8-21-11-15)27(24-14)18-9-16-6-2-3-7-17(16)10-18/h2-3,6-7,13,15,18,21H,4-5,8-12H2,1H3
• InChIKey: MZIRBHWBTRODCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.698917
• LogD (pH = 7.4): -0.14259952
• Log P: 2.6555276
• Molar Refractivity: 137.9729 cm^3
• Polarizability: 40.155045 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -2.53
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4