3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide

• ChemBase ID: 491463
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H24N4O3/c1-13-7-15(3)25(23-13)18-6-4-5-16(9-18)21(26)22-20-12-27-11-17(20)10-19-8-14(2)24-28-19/h4-9,17,20H,10-12H2,1-3H3,(H,22,26)/t17-,20+/m1/s1
• InChIKey: VRSITECQFRYOIG-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.228179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6819246
• LogD (pH = 7.4): 1.6832273
• Log P: 1.683244
• Molar Refractivity: 106.9235 cm^3
• Polarizability: 40.2815 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -3.58
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5