2-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 704196
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(C(=O)N2Cc3c(cc(SC)cc3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1[nH]nc(c1)CC(C)C
• InChI: InChI=1S/C18H23N3OS/c1-12(2)8-15-10-17(20-19-15)18(22)21-7-6-13-9-16(23-3)5-4-14(13)11-21/h4-5,9-10,12H,6-8,11H2,1-3H3,(H,19,20)
• InChIKey: OAPZERYIFSKFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.747772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4513571
• LogD (pH = 7.4): 3.4495966
• Log P: 3.451496
• Molar Refractivity: 97.5438 cm^3
• Polarizability: 36.528645 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.58
• LOG S: -3.81
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4