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

• ChemBase ID: 735833
• Molecular Formular: C22H20N6S2
• Molecular Mass: 432.5644
• Monoisotopic Mass: 432.11908667
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1cscc1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H20N6S2/c1-15-21(19-7-9-28(27-19)13-16-8-10-29-14-16)30-22(25-15)23-11-18-12-24-26-20(18)17-5-3-2-4-6-17/h2-10,12,14H,11,13H2,1H3,(H,23,25)(H,24,26)
• InChIKey: JCOFKIUFVNIQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.119447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.9436803
• LogD (pH = 7.4): 4.944713
• Log P: 4.9447265
• Molar Refractivity: 133.7593 cm^3
• Polarizability: 47.955708 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.37
• LOG S: -7.45
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7