1-[(2-methoxy-5-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}phenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 365544
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(noc(c1)C)C1N(Cc2cc(Cn3ncnc3)c(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCC1c1noc(c1)C
• InChI: InChI=1S/C19H23N5O2/c1-14-8-17(22-26-14)18-4-3-7-23(18)10-15-5-6-19(25-2)16(9-15)11-24-13-20-12-21-24/h5-6,8-9,12-13,18H,3-4,7,10-11H2,1-2H3
• InChIKey: YYLJSNSOZJTRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5245825
• LogD (pH = 7.4): 2.0045624
• Log P: 2.2105904
• Molar Refractivity: 111.7224 cm^3
• Polarizability: 37.47574 Å^3
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.76
• LOG S: -1.42
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 6