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

• ChemBase ID: 378645
• Molecular Formular: C18H22N4OS2
• Molecular Mass: 374.52348
• Monoisotopic Mass: 374.12350334
• SMILES: c1(c2nn(cc2)CC2OCCCC2)c(nc(s1)NCc1sccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)CC1CCCCO1)NCc1cccs1
• InChI: InChI=1S/C18H22N4OS2/c1-13-17(25-18(20-13)19-11-15-6-4-10-24-15)16-7-8-22(21-16)12-14-5-2-3-9-23-14/h4,6-8,10,14H,2-3,5,9,11-12H2,1H3,(H,19,20)
• InChIKey: CDXVWHUDBXAVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8776643
• LogD (pH = 7.4): 3.8785791
• Log P: 3.8785908
• Molar Refractivity: 113.3349 cm^3
• Polarizability: 39.78576 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: 3.68
• LOG S: -6.68
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6