N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamide

• ChemBase ID: 419978
• Molecular Formular: C21H24FN5O2S
• Molecular Mass: 429.5109632
• Monoisotopic Mass: 429.16347425
• SMILES: c1(nc(sc1C)C)C(NC(=O)COc1nnc(N(Cc2ccc(F)cc2)C)cc1)C
• Canonical SMILES: O=C(NC(c1nc(sc1C)C)C)COc1ccc(nn1)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H24FN5O2S/c1-13(21-14(2)30-15(3)24-21)23-19(28)12-29-20-10-9-18(25-26-20)27(4)11-16-5-7-17(22)8-6-16/h5-10,13H,11-12H2,1-4H3,(H,23,28)
• InChIKey: VLHOMUVGRLIINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamide
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361207
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4754996
• LogD (pH = 7.4): 3.4793568
• Log P: 3.4794104
• Molar Refractivity: 116.2054 cm^3
• Polarizability: 42.83146 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -6.0
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 8