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

• ChemBase ID: 479439
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: n1c(c(sc1CCC)CNC(=O)Nc1c2c([nH]nc2)ccc1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Nc1cccc2c1cn[nH]2)C
• InChI: InChI=1S/C16H19N5OS/c1-3-5-15-19-10(2)14(23-15)9-17-16(22)20-12-6-4-7-13-11(12)8-18-21-13/h4,6-8H,3,5,9H2,1-2H3,(H,18,21)(H2,17,20,22)
• InChIKey: JNNUZNIWJPFGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.879993
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3381796
• LogD (pH = 7.4): 2.339364
• Log P: 2.3393934
• Molar Refractivity: 92.3747 cm^3
• Polarizability: 35.22375 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.89
• LOG S: -4.06
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5