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

• ChemBase ID: 501234
• Molecular Formular: C18H16N4OS
• Molecular Mass: 336.41084
• Monoisotopic Mass: 336.10448215
• SMILES: c1(c2nn(cc2)c2ccccc2)c(nc(s1)NCc1occc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C18H16N4OS/c1-13-17(24-18(20-13)19-12-15-8-5-11-23-15)16-9-10-22(21-16)14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,19,20)
• InChIKey: GSUUTKNCJNBONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 4.38
• LOG S: -6.09
• Polar Surface Area: 55.88 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.699392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8198695
• LogD (pH = 7.4): 3.8207455
• Log P: 3.820757
• Molar Refractivity: 95.4385 cm^3
• Polarizability: 37.33307 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 5