1-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 542371
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(nnn(c1)CCC)NC(=O)NC(c1cn(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NC(c1cnn(c1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H23N7O2/c1-4-9-24-12-17(22-23-24)21-18(26)20-13(2)14-10-19-25(11-14)15-5-7-16(27-3)8-6-15/h5-8,10-13H,4,9H2,1-3H3,(H2,20,21,26)
• InChIKey: BDQFXDGASZMTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.908092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6910226
• LogD (pH = 7.4): 2.6909258
• Log P: 2.691054
• Molar Refractivity: 115.1972 cm^3
• Polarizability: 38.76582 Å^3
• Polar Surface Area: 98.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.5
• LOG S: -3.17
• Polar Surface Area: 98.89 Å^2
• Rotatable Bonds: 7