N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 785481
• Molecular Formular: C16H17ClN4OS
• Molecular Mass: 348.85038
• Monoisotopic Mass: 348.08115986
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)c1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H17ClN4OS/c1-3-5-14-19-12(9-23-14)16(22)18-8-11-15-10(17)6-4-7-13(15)21(2)20-11/h4,6-7,9H,3,5,8H2,1-2H3,(H,18,22)
• InChIKey: CGAVPGVSPSKVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.217097
• LogD (pH = 7.4): 3.217102
• Log P: 3.217102
• Molar Refractivity: 102.6644 cm^3
• Polarizability: 35.795113 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.48
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5