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

• ChemBase ID: 503095
• Molecular Formular: C15H19N7O2
• Molecular Mass: 329.35706
• Monoisotopic Mass: 329.16002288
• SMILES: n1c(n[nH]c1NC(=O)N(Cc1n[nH]c(c1)CCC)C)c1occc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)Nc1[nH]nc(n1)c1ccco1)C
• InChI: InChI=1S/C15H19N7O2/c1-3-5-10-8-11(19-18-10)9-22(2)15(23)17-14-16-13(20-21-14)12-6-4-7-24-12/h4,6-8H,3,5,9H2,1-2H3,(H,18,19)(H2,16,17,20,21,23)
• InChIKey: VZSCQJOLKIUZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.850031
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5106094
• LogD (pH = 7.4): 1.9127038
• Log P: 2.529182
• Molar Refractivity: 101.5804 cm^3
• Polarizability: 33.174503 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.27
• LOG S: -3.54
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 6