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

• ChemBase ID: 608182
• Molecular Formular: C20H20N4OS2
• Molecular Mass: 396.529
• Monoisotopic Mass: 396.10785328
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CNc1nc(c(s1)c1ccn(n1)Cc1cscc1)C
• InChI: InChI=1S/C20H20N4OS2/c1-14-19(18-7-9-24(23-18)12-16-8-10-26-13-16)27-20(22-14)21-11-15-3-5-17(25-2)6-4-15/h3-10,13H,11-12H2,1-2H3,(H,21,22)
• InChIKey: ZKGQAPQYIDJZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.507535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4488616
• LogD (pH = 7.4): 4.449784
• Log P: 4.4497957
• Molar Refractivity: 121.7709 cm^3
• Polarizability: 42.710964 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.4
• LOG S: -6.86
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6