N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 574443
• Molecular Formular: C20H22FN5O2
• Molecular Mass: 383.4193832
• Monoisotopic Mass: 383.17575319
• SMILES: c1(NC(=O)N2C(c3noc(c3)C)CCC2)n(ncc1C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)N1CCCC1c1noc(c1)C)C
• InChI: InChI=1S/C20H22FN5O2/c1-13-11-22-26(12-15-5-3-6-16(21)10-15)19(13)23-20(27)25-8-4-7-18(25)17-9-14(2)28-24-17/h3,5-6,9-11,18H,4,7-8,12H2,1-2H3,(H,23,27)
• InChIKey: VMIXRWRQWKTCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
• Synonyms: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(5-methylisoxazol-3-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.71007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2102642
• LogD (pH = 7.4): 3.210315
• Log P: 3.2103157
• Molar Refractivity: 115.3864 cm^3
• Polarizability: 38.134853 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.69
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4