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

• ChemBase ID: 777713
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: n1(c(ncn1)CCc1n[nH]c(=O)cc1)c1c2c(ccc1)CCC2
• Canonical SMILES: O=c1ccc(n[nH]1)CCc1ncnn1c1cccc2c1CCC2
• InChI: InChI=1S/C17H17N5O/c23-17-10-8-13(20-21-17)7-9-16-18-11-19-22(16)15-6-2-4-12-3-1-5-14(12)15/h2,4,6,8,10-11H,1,3,5,7,9H2,(H,21,23)
• InChIKey: VABHBFKIKLSTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{2-[2-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]ethyl}-2H-pyridazin-3-one
• Synonyms: 6-{2-[1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.510219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.254296
• LogD (pH = 7.4): 2.2543035
• Log P: 2.2546058
• Molar Refractivity: 89.6027 cm^3
• Polarizability: 33.09587 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.17
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4