1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxyethyl)-5-[3-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase ID: 430639
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1(c(nc(n1)CCOC)CCCn1nccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCc1nc(n(n1)C1Cc2c(C1)cccc2)CCCn1cccn1
• InChI: InChI=1S/C20H25N5O/c1-26-13-9-19-22-20(8-4-11-24-12-5-10-21-24)25(23-19)18-14-16-6-2-3-7-17(16)15-18/h2-3,5-7,10,12,18H,4,8-9,11,13-15H2,1H3
• InChIKey: AHHOCKBOFJVMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxyethyl)-5-[3-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxyethyl)-5-[3-(pyrazol-1-yl)propyl]-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxyethyl)-5-[3-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9385808
• LogD (pH = 7.4): 2.9391315
• Log P: 2.9391384
• Molar Refractivity: 124.5575 cm^3
• Polarizability: 38.311035 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -3.85
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 8