5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 492913
• Molecular Formular: C23H22N6O2S
• Molecular Mass: 446.52478
• Monoisotopic Mass: 446.15249497
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(cs1)C)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C23H22N6O2S/c1-14-13-32-20(27-14)12-25-22(30)17-11-26-29(21(17)15-7-8-15)23-24-10-9-18(28-23)16-5-3-4-6-19(16)31-2/h3-6,9-11,13,15H,7-8,12H2,1-2H3,(H,25,30)
• InChIKey: QWGSNAPOGXROBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.26
• LOG S: -6.64
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1

JChem

• Molar Refractivity: 122.3151 cm^3
• Polarizability: 46.95803 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.1973715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.975039
• LogD (pH = 7.4): 2.9751914
• Log P: 2.975194