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

• ChemBase ID: 588224
• Molecular Formular: C20H22N6OS
• Molecular Mass: 394.49328
• Monoisotopic Mass: 394.15758035
• SMILES: c1(c2nn(cc2)CCOC)c(nc(s1)NCc1cn(nc1)c1ccccc1)C
• Canonical SMILES: COCCn1ccc(n1)c1sc(nc1C)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H22N6OS/c1-15-19(18-8-9-25(24-18)10-11-27-2)28-20(23-15)21-12-16-13-22-26(14-16)17-6-4-3-5-7-17/h3-9,13-14H,10-12H2,1-2H3,(H,21,23)
• InChIKey: JVEXAESVHSNULY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.396582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1404288
• LogD (pH = 7.4): 3.1413827
• Log P: 3.1413949
• Molar Refractivity: 122.9945 cm^3
• Polarizability: 43.407566 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.24
• LOG S: -6.83
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 7