2-{[1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 650160
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(n(nc(n1)CC(C)C)C1Cc2c(C1)cccc2)Cn1nc(c(cc1=O)C)C
• Canonical SMILES: CC(Cc1nn(c(n1)Cn1nc(C)c(cc1=O)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H27N5O/c1-14(2)9-20-23-21(13-26-22(28)10-15(3)16(4)24-26)27(25-20)19-11-17-7-5-6-8-18(17)12-19/h5-8,10,14,19H,9,11-13H2,1-4H3
• InChIKey: JMSLOTKVCOZQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-{[2-(2,3-dihydro-1H-inden-2-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}-5,6-dimethylpyridazin-3-one
• Synonyms: 2-{[1-(2,3-dihydro-1H-inden-2-yl)-3-isobutyl-1H-1,2,4-triazol-5-yl]methyl}-5,6-dimethylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9765089
• LogD (pH = 7.4): 3.97676
• Log P: 3.976763
• Molar Refractivity: 122.4566 cm^3
• Polarizability: 41.546318 Å^3
• Polar Surface Area: 63.38 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: 2.87
• LOG S: -4.4
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 5