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

• ChemBase ID: 591307
• Molecular Formular: C21H22N4OS2
• Molecular Mass: 410.55558
• Monoisotopic Mass: 410.12350334
• SMILES: c1(c2nn(cc2)CCc2ccc(cc2)OC)c(nc(s1)NCc1cscc1)C
• Canonical SMILES: COc1ccc(cc1)CCn1ccc(n1)c1sc(nc1C)NCc1cscc1
• InChI: InChI=1S/C21H22N4OS2/c1-15-20(28-21(23-15)22-13-17-9-12-27-14-17)19-8-11-25(24-19)10-7-16-3-5-18(26-2)6-4-16/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H,22,23)
• InChIKey: SMJFTIPNLNBPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.73752
• LogD (pH = 7.4): 4.738445
• Log P: 4.7384567
• Molar Refractivity: 126.5259 cm^3
• Polarizability: 44.47922 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.93
• LOG S: -7.5
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7