3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 665650
• Molecular Formular: C16H20N8O2
• Molecular Mass: 356.3824
• Monoisotopic Mass: 356.17092192
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NCc2n(cnc2)CCOC)cc1
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C16H20N8O2/c1-12-20-21-22-24(12)14-5-3-13(4-6-14)19-16(25)18-10-15-9-17-11-23(15)7-8-26-2/h3-6,9,11H,7-8,10H2,1-2H3,(H2,18,19,25)
• InChIKey: UPRPJFQJFYDWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-1-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]urea
• Synonyms: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N'-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505516
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.50765
• LogD (pH = 7.4): -0.067148805
• Log P: -0.03571944
• Molar Refractivity: 99.2551 cm^3
• Polarizability: 36.027073 Å^3
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.56
• LOG S: -2.63
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 7