2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 679238
• Molecular Formular: C16H20F3N5OS
• Molecular Mass: 387.4231096
• Monoisotopic Mass: 387.13406595
• SMILES: n1(c(C(F)(F)F)cc(n1)C)c1nc(C(=O)N[C@@H]2[C@H](NC(C)C)CC2)cs1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1csc(n1)n1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C16H20F3N5OS/c1-8(2)20-10-4-5-11(10)21-14(25)12-7-26-15(22-12)24-13(16(17,18)19)6-9(3)23-24/h6-8,10-11,20H,4-5H2,1-3H3,(H,21,25)/t10-,11+/m1/s1
• InChIKey: RAPSFJSNCTYVCC-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.928417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47104988
• LogD (pH = 7.4): 0.4695495
• Log P: 2.7258048
• Molar Refractivity: 91.9204 cm^3
• Polarizability: 34.091393 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.67
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5