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

• ChemBase ID: 498787
• Molecular Formular: C22H19N5S3
• Molecular Mass: 449.61476
• Monoisotopic Mass: 449.08025863
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1sc(nc1)c1ccccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1cscc1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C22H19N5S3/c1-15-20(19-7-9-27(26-19)13-16-8-10-28-14-16)30-22(25-15)24-12-18-11-23-21(29-18)17-5-3-2-4-6-17/h2-11,14H,12-13H2,1H3,(H,24,25)
• InChIKey: SIMUODZQJRUJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.087597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4223166
• LogD (pH = 7.4): 5.4234548
• Log P: 5.4234695
• Molar Refractivity: 145.4018 cm^3
• Polarizability: 48.245506 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.92
• LOG S: -8.52
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7