[(1,5-dimethyl-1H-indazol-3-yl)methyl][1-(ethylsulfanyl)propan-2-yl]amine

• ChemBase ID: 852968
• Molecular Formular: C15H23N3S
• Molecular Mass: 277.42822
• Monoisotopic Mass: 277.16126875
• SMILES: n1n(c2c(c1CNC(CSCC)C)cc(cc2)C)C
• Canonical SMILES: CCSCC(NCc1nn(c2c1cc(C)cc2)C)C
• InChI: InChI=1S/C15H23N3S/c1-5-19-10-12(3)16-9-14-13-8-11(2)6-7-15(13)18(4)17-14/h6-8,12,16H,5,9-10H2,1-4H3
• InChIKey: JRIPTHPGDVJVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,5-dimethyl-1H-indazol-3-yl)methyl][1-(ethylsulfanyl)propan-2-yl]amine
• IUPAC Traditional name: [(1,5-dimethylindazol-3-yl)methyl][1-(ethylsulfanyl)propan-2-yl]amine
• Synonyms: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-(ethylthio)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23756918
• LogD (pH = 7.4): 1.9139719
• Log P: 3.0352
• Molar Refractivity: 95.3986 cm^3
• Polarizability: 33.85821 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.52
• LOG S: -3.22
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6