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

• ChemBase ID: 859941
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C17H21N7O/c1-4-15-19-16(21-23(15)3)20-17(25)22(2)12-13-8-5-6-9-14(13)24-11-7-10-18-24/h5-11H,4,12H2,1-3H3,(H,20,21,25)
• InChIKey: WQEPOQMMGYCIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.648253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.378724
• LogD (pH = 7.4): 2.3787575
• Log P: 2.3787813
• Molar Refractivity: 109.4565 cm^3
• Polarizability: 36.15606 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.5
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5