5-(1-benzyl-1H-pyrazol-3-yl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 454541
• Molecular Formular: C23H22N4OS
• Molecular Mass: 402.51198
• Monoisotopic Mass: 402.15143234
• SMILES: c1(c2nn(cc2)Cc2ccccc2)c(nc(s1)NCc1cc2c(OCC2)cc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1ccccc1)NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C23H22N4OS/c1-16-22(20-9-11-27(26-20)15-17-5-3-2-4-6-17)29-23(25-16)24-14-18-7-8-21-19(13-18)10-12-28-21/h2-9,11,13H,10,12,14-15H2,1H3,(H,24,25)
• InChIKey: AZPUVYFCUPUKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzyl-1H-pyrazol-3-yl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(1-benzylpyrazol-3-yl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-(1-benzyl-1H-pyrazol-3-yl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.507155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.708308
• LogD (pH = 7.4): 4.7092304
• Log P: 4.7092423
• Molar Refractivity: 127.9747 cm^3
• Polarizability: 45.108883 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.89
• LOG S: -7.54
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6