1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)-3-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase ID: 693859
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H22N6O2/c27-20(24-16-6-3-7-18(11-16)26-14-22-23-15-26)25(13-19-8-4-10-28-19)12-17-5-1-2-9-21-17/h1-3,5-7,9,11,14-15,19H,4,8,10,12-13H2,(H,24,27)
• InChIKey: DFDGOKHNFGYKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)-3-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC Traditional name: 1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
• Synonyms: N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-N'-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1165692
• LogD (pH = 7.4): 1.134108
• Log P: 1.1343372
• Molar Refractivity: 117.7439 cm^3
• Polarizability: 40.416447 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -1.01
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6