1-(butan-2-yl)-1-(pyridin-4-ylmethyl)-3-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

• ChemBase ID: 785371
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: C(=O)(N(Cc1ccncc1)C(CC)C)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: CCC(N(C(=O)Nc1cccc(c1)Cn1cncn1)Cc1ccncc1)C
• InChI: InChI=1S/C20H24N6O/c1-3-16(2)26(13-17-7-9-21-10-8-17)20(27)24-19-6-4-5-18(11-19)12-25-15-22-14-23-25/h4-11,14-16H,3,12-13H2,1-2H3,(H,24,27)
• InChIKey: YJWLOPXQZNNTCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-1-(pyridin-4-ylmethyl)-3-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea
• IUPAC Traditional name: 1-(pyridin-4-ylmethyl)-1-(sec-butyl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
• Synonyms: N-(sec-butyl)-N-(pyridin-4-ylmethyl)-N'-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4834719
• LogD (pH = 7.4): 2.5916598
• Log P: 2.5932825
• Molar Refractivity: 118.2283 cm^3
• Polarizability: 39.67951 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -1.87
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7