3-[3-(pyrrolidin-1-yl)propyl]-1-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase ID: 729435
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: n1(ncnc1)c1cc(NC(=O)NCCCN2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cncn1)NCCCN1CCCC1
• InChI: InChI=1S/C16H22N6O/c23-16(18-7-4-10-21-8-1-2-9-21)20-14-5-3-6-15(11-14)22-13-17-12-19-22/h3,5-6,11-13H,1-2,4,7-10H2,(H2,18,20,23)
• InChIKey: OQWZYXVJQZBTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.323148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3395646
• LogD (pH = 7.4): -0.9090226
• Log P: 0.9847873
• Molar Refractivity: 92.4557 cm^3
• Polarizability: 34.383045 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.59
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6