1-[(5-ethylpyridin-2-yl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase ID: 394622
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C15H22N6O/c1-5-12-6-7-13(16-8-12)9-17-15(22)19-14-18-11(4)21(20-14)10(2)3/h6-8,10H,5,9H2,1-4H3,(H2,17,19,20,22)
• InChIKey: XEGSSVSHEGSLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.680166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9144394
• LogD (pH = 7.4): 1.9632397
• Log P: 1.9639235
• Molar Refractivity: 97.7017 cm^3
• Polarizability: 31.800404 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -1.92
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5