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

• ChemBase ID: 355719
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: c1(c2nn(cc2)CCc2ccc(cc2)OC)c(nc(s1)NCc1occc1)C
• Canonical SMILES: COc1ccc(cc1)CCn1ccc(n1)c1sc(nc1C)NCc1ccco1
• InChI: InChI=1S/C21H22N4O2S/c1-15-20(28-21(23-15)22-14-18-4-3-13-27-18)19-10-12-25(24-19)11-9-16-5-7-17(26-2)8-6-16/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,22,23)
• InChIKey: QLUIPTNIHPMANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.705093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.017347
• LogD (pH = 7.4): 4.01825
• Log P: 4.0182614
• Molar Refractivity: 121.811 cm^3
• Polarizability: 42.6948 Å^3
• Polar Surface Area: 65.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.46
• LOG S: -6.64
• Polar Surface Area: 65.11 Å^2
• Rotatable Bonds: 7