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

• ChemBase ID: 670197
• Molecular Formular: C21H22N4O2S2
• Molecular Mass: 426.55498
• Monoisotopic Mass: 426.11841796
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1c(ccc(c1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1CNc1nc(c(s1)c1ccn(n1)Cc1cscc1)C)OC
• InChI: InChI=1S/C21H22N4O2S2/c1-14-20(18-6-8-25(24-18)12-15-7-9-28-13-15)29-21(23-14)22-11-16-10-17(26-2)4-5-19(16)27-3/h4-10,13H,11-12H2,1-3H3,(H,22,23)
• InChIKey: LEXDJZKXDJIFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2911916
• LogD (pH = 7.4): 4.2921124
• Log P: 4.2921243
• Molar Refractivity: 128.2341 cm^3
• Polarizability: 45.23349 Å^3
• Polar Surface Area: 61.2 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: 4.49
• LOG S: -6.84
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 6