3-(2-methyl-1H-imidazol-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazine

• ChemBase ID: 553415
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1(c(ncc1)C)c1nnc(OC(CN2CCCC2)CCC=C)cc1
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)n1ccnc1C)CN1CCCC1
• InChI: InChI=1S/C18H25N5O/c1-3-4-7-16(14-22-11-5-6-12-22)24-18-9-8-17(20-21-18)23-13-10-19-15(23)2/h3,8-10,13,16H,1,4-7,11-12,14H2,2H3
• InChIKey: KQWYDJMZIAHSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazine
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazine
• Synonyms: 3-(2-methyl-1H-imidazol-1-yl)-6-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyridazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: 2.13
• LOG S: -2.4
• Polar Surface Area: 56.07 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.497953
• LogD (pH = 7.4): 0.8688423
• Log P: 2.6419652
• Molar Refractivity: 106.9927 cm^3
• Polarizability: 36.37921 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 8