1-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]urea

• ChemBase ID: 864524
• Molecular Formular: C15H19N9O
• Molecular Mass: 341.37106
• Monoisotopic Mass: 341.17125627
• SMILES: n1(nnnc1)c1cc(NC(=O)NCCc2ncnn2C)c(c(c1)C)C
• Canonical SMILES: O=C(Nc1cc(cc(c1C)C)n1cnnn1)NCCc1ncnn1C
• InChI: InChI=1S/C15H19N9O/c1-10-6-12(24-9-18-21-22-24)7-13(11(10)2)20-15(25)16-5-4-14-17-8-19-23(14)3/h6-9H,4-5H2,1-3H3,(H2,16,20,25)
• InChIKey: ZJRJFBBQEAWWIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.451177
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.94124395
• LogD (pH = 7.4): 0.9413449
• Log P: 0.9413465
• Molar Refractivity: 108.2282 cm^3
• Polarizability: 34.376755 Å^3
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.38
• LOG S: -2.01
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 5