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

• ChemBase ID: 525254
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(c2n(C3Cc4c(C3)cccc4)ncn2)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1c1ncnn1C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H23N5O/c1-3-25-9-8-23-18(10-14(2)22-23)19-20-13-21-24(19)17-11-15-6-4-5-7-16(15)12-17/h4-7,10,13,17H,3,8-9,11-12H2,1-2H3
• InChIKey: KRAWUUGTNJHZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6409833
• LogD (pH = 7.4): 2.6412072
• Log P: 2.64121
• Molar Refractivity: 130.749 cm^3
• Polarizability: 37.22294 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -3.92
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6