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

• ChemBase ID: 316911
• Molecular Formular: C24H24N4O3S
• Molecular Mass: 448.53736
• Monoisotopic Mass: 448.15691165
• SMILES: c1(c2nn(cc2)CC2Oc3c(OC2)cccc3)c(nc(s1)NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CNc1nc(c(s1)c1ccn(n1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C24H24N4O3S/c1-16-23(32-24(26-16)25-13-17-7-9-18(29-2)10-8-17)20-11-12-28(27-20)14-19-15-30-21-5-3-4-6-22(21)31-19/h3-12,19H,13-15H2,1-2H3,(H,25,26)
• InChIKey: GJMVBWNWSNEZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-pyrazol-3-yl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)pyrazol-3-yl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-pyrazol-3-yl]-N-(4-methoxybenzyl)-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.507837
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.318566
• LogD (pH = 7.4): 4.319489
• Log P: 4.319501
• Molar Refractivity: 134.7691 cm^3
• Polarizability: 48.3765 Å^3
• Polar Surface Area: 70.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.94
• LOG S: -7.36
• Polar Surface Area: 70.43 Å^2
• Rotatable Bonds: 6