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

• ChemBase ID: 667420
• Molecular Formular: C17H22N8O2
• Molecular Mass: 370.40898
• Monoisotopic Mass: 370.18657198
• SMILES: c1(n(cnn1)C)c1ccc(NC(=O)NCCc2n(cnn2)CCOC)cc1
• Canonical SMILES: COCCn1cnnc1CCNC(=O)Nc1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C17H22N8O2/c1-24-11-19-23-16(24)13-3-5-14(6-4-13)21-17(26)18-8-7-15-22-20-12-25(15)9-10-27-2/h3-6,11-12H,7-10H2,1-2H3,(H2,18,21,26)
• InChIKey: URIKWWANMDBPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.117034
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.59744895
• LogD (pH = 7.4): -0.5969645
• Log P: -0.59695745
• Molar Refractivity: 115.4139 cm^3
• Polarizability: 37.8561 Å^3
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.39
• LOG S: -2.23
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 8