1-methyl-3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase ID: 633234
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c1(nnn(c1)CCC)NC(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C16H19N7O2/c1-3-8-23-11-15(19-21-23)18-16(24)22(2)10-13-9-14(20-25-13)12-4-6-17-7-5-12/h4-7,9,11H,3,8,10H2,1-2H3,(H,18,24)
• InChIKey: BPKYPSICONFSPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-methyl-3-(1-propyl-1,2,3-triazol-4-yl)-1-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}urea
• Synonyms: N-methyl-N'-(1-propyl-1H-1,2,3-triazol-4-yl)-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Log P: 1.6699578
• Molar Refractivity: 104.777 cm^3
• Polarizability: 35.221462 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.865203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6651623
• LogD (pH = 7.4): 1.6697557

供应商提供(Chembridge)

• Log P: -0.74
• LOG S: -2.37
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1