2-[(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 585753
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c1(nc(nn1CC)C1CCCC1)Cn1nc(c(cc1=O)C)C
• Canonical SMILES: CCn1nc(nc1Cn1nc(C)c(cc1=O)C)C1CCCC1
• InChI: InChI=1S/C16H23N5O/c1-4-20-14(17-16(19-20)13-7-5-6-8-13)10-21-15(22)9-11(2)12(3)18-21/h9,13H,4-8,10H2,1-3H3
• InChIKey: NIPKQGSXJRAFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[(5-cyclopentyl-2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethylpyridazin-3-one
• Synonyms: 2-[(3-cyclopentyl-1-ethyl-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): 2.4121113
• LogD (pH = 7.4): 2.4123416
• Log P: 2.4123445
• Molar Refractivity: 97.6825 cm^3
• Polarizability: 32.122704 Å^3
• Polar Surface Area: 63.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.18
• LOG S: -2.41
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 4