1-(2-chlorophenyl)-3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase ID: 470271
• Molecular Formular: C14H18ClN5O
• Molecular Mass: 307.77862
• Monoisotopic Mass: 307.1199879
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1c(Cl)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1Cl)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C14H18ClN5O/c1-10-17-11(2)20(19-10)9-5-8-16-14(21)18-13-7-4-3-6-12(13)15/h3-4,6-7H,5,8-9H2,1-2H3,(H2,16,18,21)
• InChIKey: FQXGBWZDOAUDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]urea
• Synonyms: N-(2-chlorophenyl)-N'-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.195179
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1193838
• LogD (pH = 7.4): 2.1203194
• Log P: 2.120338
• Molar Refractivity: 95.3962 cm^3
• Polarizability: 30.992998 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -2.79
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5