1-[5-methyl-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}urea

• ChemBase ID: 847698
• Molecular Formular: C17H21N7OS
• Molecular Mass: 371.45994
• Monoisotopic Mass: 371.15282933
• SMILES: n1(nnnc1)c1c(NC(=O)NCCc2nc(sc2)C(C)C)cc(cc1)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1n1cnnn1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H21N7OS/c1-11(2)16-20-13(9-26-16)6-7-18-17(25)21-14-8-12(3)4-5-15(14)24-10-19-22-23-24/h4-5,8-11H,6-7H2,1-3H3,(H2,18,21,25)
• InChIKey: ZGJYHCLJEHKWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.447108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7190847
• LogD (pH = 7.4): 2.720251
• Log P: 2.72027
• Molar Refractivity: 104.1108 cm^3
• Polarizability: 38.1247 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: 2.39
• LOG S: -3.95
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6