N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-3-yl}-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 574083
• Molecular Formular: C23H21FN4O2S
• Molecular Mass: 436.5018432
• Monoisotopic Mass: 436.13692515
• SMILES: c1(c2nn(cc2)Cc2c(F)cccc2)c(nc(s1)NCc1cc2c(OCCO2)cc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1ccccc1F)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H21FN4O2S/c1-15-22(19-8-9-28(27-19)14-17-4-2-3-5-18(17)24)31-23(26-15)25-13-16-6-7-20-21(12-16)30-11-10-29-20/h2-9,12H,10-11,13-14H2,1H3,(H,25,26)
• InChIKey: QQHMNOFYJKUPJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-3-yl}-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-{1-[(2-fluorophenyl)methyl]pyrazol-3-yl}-4-methyl-1,3-thiazol-2-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-[1-(2-fluorobenzyl)-1H-pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503903
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4819255
• LogD (pH = 7.4): 4.4828477
• Log P: 4.4828596
• Molar Refractivity: 129.3757 cm^3
• Polarizability: 45.519707 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.9
• LOG S: -7.42
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 6