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

• ChemBase ID: 762429
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)N2C(c3noc(c3)C)CCC2)cc1
• Canonical SMILES: Cc1onc(c1)C1CCCN1C(=O)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H25N5O2/c1-14-11-15(2)26(23-14)13-17-6-8-18(9-7-17)22-21(27)25-10-4-5-20(25)19-12-16(3)28-24-19/h6-9,11-12,20H,4-5,10,13H2,1-3H3,(H,22,27)
• InChIKey: DWDBJYWEHASKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.432437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.793064
• LogD (pH = 7.4): 2.7957976
• Log P: 2.7958329
• Molar Refractivity: 120.6167 cm^3
• Polarizability: 40.174557 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: 1.72
• LOG S: -3.44
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4