1-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase ID: 595821
• Molecular Formular: C14H16ClN5O2
• Molecular Mass: 321.76214
• Monoisotopic Mass: 321.09925246
• SMILES: n1(c2c(NC(=O)NCC3OCCC3)cc(cc2)Cl)ncnc1
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1n1cncn1)NCC1CCCO1
• InChI: InChI=1S/C14H16ClN5O2/c15-10-3-4-13(20-9-16-8-18-20)12(6-10)19-14(21)17-7-11-2-1-5-22-11/h3-4,6,8-9,11H,1-2,5,7H2,(H2,17,19,21)
• InChIKey: FWVNNDDDFMWVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
• Synonyms: N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-N'-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.25631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5229244
• LogD (pH = 7.4): 1.5230124
• Log P: 1.5230193
• Molar Refractivity: 85.0897 cm^3
• Polarizability: 31.78771 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.64
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4