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

• ChemBase ID: 339662
• Molecular Formular: C14H18ClN5O2
• Molecular Mass: 323.77802
• Monoisotopic Mass: 323.11490252
• SMILES: n1(c2c(cc(NC(=O)NCCCOCC)cc2)Cl)ncnc1
• Canonical SMILES: CCOCCCNC(=O)Nc1ccc(c(c1)Cl)n1cncn1
• InChI: InChI=1S/C14H18ClN5O2/c1-2-22-7-3-6-17-14(21)19-11-4-5-13(12(15)8-11)20-10-16-9-18-20/h4-5,8-10H,2-3,6-7H2,1H3,(H2,17,19,21)
• InChIKey: BFAJDSPKRLLGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.297513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4741274
• LogD (pH = 7.4): 1.4742212
• Log P: 1.4742224
• Molar Refractivity: 87.4925 cm^3
• Polarizability: 32.5229 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.29
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7