4-{3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]phenyl}-4H-1,2,4-triazole

• ChemBase ID: 345722
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(C2N(C(=O)c3cc(n4cnnc4)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H19N5O2/c1-12-17(13(2)25-21-12)16-7-4-8-23(16)18(24)14-5-3-6-15(9-14)22-10-19-20-11-22/h3,5-6,9-11,16H,4,7-8H2,1-2H3
• InChIKey: WJOPRHFAWLSYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-{3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]phenyl}-1,2,4-triazole
• Synonyms: 4-(3-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}phenyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9592894
• LogD (pH = 7.4): 0.9594634
• Log P: 0.9594656
• Molar Refractivity: 106.1014 cm^3
• Polarizability: 35.118668 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.33
• LOG S: -3.25
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 3