5-[4-(aminomethyl)piperidin-1-yl]-2-[3-(1H-pyrazol-1-yl)propyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 647750
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)CCCn1nccc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CCCn1cccn1
• InChI: InChI=1S/C16H24N6O/c17-12-14-3-9-20(10-4-14)15-11-16(23)22(19-13-15)8-2-7-21-6-1-5-18-21/h1,5-6,11,13-14H,2-4,7-10,12,17H2
• InChIKey: AZPAMTQBSOMEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(aminomethyl)piperidin-1-yl]-2-[3-(1H-pyrazol-1-yl)propyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[4-(aminomethyl)piperidin-1-yl]-2-[3-(pyrazol-1-yl)propyl]pyridazin-3-one
• Synonyms: 5-[4-(aminomethyl)piperidin-1-yl]-2-[3-(1H-pyrazol-1-yl)propyl]pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4607234
• LogD (pH = 7.4): -3.0479603
• Log P: -0.43635437
• Molar Refractivity: 102.6094 cm^3
• Polarizability: 33.984474 Å^3
• Polar Surface Area: 79.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -2.58
• Polar Surface Area: 81.97 Å^2
• Rotatable Bonds: 6