5-(dimethylamino)-2-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 729812
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n1(c(=O)cc(cn1)N(C)C)Cc1n(cnc1)C(C)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1cncn1C(C)C)C
• InChI: InChI=1S/C13H19N5O/c1-10(2)17-9-14-6-12(17)8-18-13(19)5-11(7-15-18)16(3)4/h5-7,9-10H,8H2,1-4H3
• InChIKey: YKZWRHVNFBEEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(dimethylamino)-2-[(3-isopropylimidazol-4-yl)methyl]pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-[(1-isopropyl-1H-imidazol-5-yl)methyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3406857
• LogD (pH = 7.4): 0.09575013
• Log P: 0.12538968
• Molar Refractivity: 76.0608 cm^3
• Polarizability: 27.589413 Å^3
• Polar Surface Area: 53.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.18
• LOG S: -2.26
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4