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

• ChemBase ID: 769027
• Molecular Formular: C12H19N7O
• Molecular Mass: 277.32556
• Monoisotopic Mass: 277.16510826
• SMILES: c1(nnn(c1)C)NC(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1nnn(c1)C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H19N7O/c1-8-10(9(2)16-15-8)5-4-6-13-12(20)14-11-7-19(3)18-17-11/h7H,4-6H2,1-3H3,(H,15,16)(H2,13,14,20)
• InChIKey: WORWHBALVLYADA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.926867
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8319003
• LogD (pH = 7.4): 0.83518076
• Log P: 0.83534694
• Molar Refractivity: 89.4655 cm^3
• Polarizability: 27.718412 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.15
• LOG S: -2.66
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5