N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridazin-3-amine

• ChemBase ID: 412904
• Molecular Formular: C21H20N6
• Molecular Mass: 356.4237
• Monoisotopic Mass: 356.17494467
• SMILES: n1n(ccc1c1cc(c2nnc(N(C)C)cc2)ccc1)Cc1cnccc1
• Canonical SMILES: CN(c1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1cccnc1)C
• InChI: InChI=1S/C21H20N6/c1-26(2)21-9-8-19(23-24-21)17-6-3-7-18(13-17)20-10-12-27(25-20)15-16-5-4-11-22-14-16/h3-14H,15H2,1-2H3
• InChIKey: BLDOGXVWTXXFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridazin-3-amine
• IUPAC Traditional name: N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl}pyridazin-3-amine
• Synonyms: N,N-dimethyl-6-{3-[1-(3-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}-3-pyridazinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.329748
• LogD (pH = 7.4): 3.476812
• Log P: 3.479117
• Molar Refractivity: 119.394 cm^3
• Polarizability: 42.607277 Å^3
• Polar Surface Area: 59.73 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: 2.84
• LOG S: -2.92
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5