3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 402407
• Molecular Formular: C16H19N7OS
• Molecular Mass: 357.43336
• Monoisotopic Mass: 357.13717926
• SMILES: n1(nnnc1)c1ccc(NC(=O)NCc2sc(nc2C)CCC)cc1
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Nc1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C16H19N7OS/c1-3-4-15-19-11(2)14(25-15)9-17-16(24)20-12-5-7-13(8-6-12)23-10-18-21-22-23/h5-8,10H,3-4,9H2,1-2H3,(H2,17,20,24)
• InChIKey: UCOWMPXQPPHNJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.509629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0525594
• LogD (pH = 7.4): 2.0537407
• Log P: 2.0537558
• Molar Refractivity: 99.2945 cm^3
• Polarizability: 36.281315 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.16
• LOG S: -3.65
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6