1-(4-chloro-1-ethyl-1H-pyrazole-3-carbonyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase ID: 576373
• Molecular Formular: C16H23ClN6OS
• Molecular Mass: 382.91142
• Monoisotopic Mass: 382.13425807
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)N1CCC(Cc2n(c(nn2)SC)C)CC1
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1nn(cc1Cl)CC
• InChI: InChI=1S/C16H23ClN6OS/c1-4-23-10-12(17)14(20-23)15(24)22-7-5-11(6-8-22)9-13-18-19-16(25-3)21(13)2/h10-11H,4-9H2,1-3H3
• InChIKey: NLADGRZASXVADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1-ethyl-1H-pyrazole-3-carbonyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 1-(4-chloro-1-ethylpyrazole-3-carbonyl)-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• Synonyms: 1-[(4-chloro-1-ethyl-1H-pyrazol-3-yl)carbonyl]-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0840428
• LogD (pH = 7.4): 2.0843868
• Log P: 2.084391
• Molar Refractivity: 114.1265 cm^3
• Polarizability: 38.019638 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -2.73
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5