1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 484363
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O3/c1-13-8-16(27-23-13)9-15-11-26-12-18(15)21-20(25)17-10-19(24(2)22-17)14-6-4-3-5-7-14/h3-8,10,15,18H,9,11-12H2,1-2H3,(H,21,25)/t15-,18+/m1/s1
• InChIKey: UMJFVAYBFGUJLN-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-phenylpyrazole-3-carboxamide
• Synonyms: 1-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5-phenyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.326817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6474242
• LogD (pH = 7.4): 1.6474307
• Log P: 1.6474308
• Molar Refractivity: 112.3657 cm^3
• Polarizability: 39.191795 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: 0.72
• LOG S: -2.49
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5