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

• ChemBase ID: 694502
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-12-4-3-5-14(6-12)19-17(9-21-23-19)20(25)22-18-11-26-10-15(18)8-16-7-13(2)24-27-16/h3-7,9,15,18H,8,10-11H2,1-2H3,(H,21,23)(H,22,25)/t15-,18+/m1/s1
• InChIKey: FJYDLNXBRGEMHQ-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.917802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1171262
• LogD (pH = 7.4): 2.1158683
• Log P: 2.117175
• Molar Refractivity: 102.3134 cm^3
• Polarizability: 39.199062 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.65
• LOG S: -3.28
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5