1-(4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}phenyl)-1H-1,2,4-triazole

• ChemBase ID: 458356
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(C2N(Cc3ccc(n4ncnc4)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc(cc1)n1ncnc1)C
• InChI: InChI=1S/C18H21N5O/c1-13-18(14(2)24-21-13)17-4-3-9-22(17)10-15-5-7-16(8-6-15)23-12-19-11-20-23/h5-8,11-12,17H,3-4,9-10H2,1-2H3
• InChIKey: QYKPSPWXFIYYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}phenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}phenyl)-1,2,4-triazole
• Synonyms: 1-(4-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}phenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.79491305
• LogD (pH = 7.4): 0.92278636
• Log P: 2.199456
• Molar Refractivity: 95.1435 cm^3
• Polarizability: 35.619568 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.34
• LOG S: -2.55
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4