3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

• ChemBase ID: 574526
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C18H23N7O/c1-4-15(16-9-10-19-25(16)3)22-18(26)21-14-7-5-13(6-8-14)11-17-20-12(2)23-24-17/h5-10,15H,4,11H2,1-3H3,(H,20,23,24)(H2,21,22,26)
• InChIKey: GSEXLMHUCBKTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• IUPAC Traditional name: 1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-[1-(2-methylpyrazol-3-yl)propyl]urea
• Synonyms: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-N'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241584
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1110734
• LogD (pH = 7.4): 1.1139728
• Log P: 1.114066
• Molar Refractivity: 113.605 cm^3
• Polarizability: 37.254498 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.79
• LOG S: -2.45
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6