2-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 422648
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O/c23-19(22-11-10-14-6-4-5-9-16(14)13-22)17-12-20-21-18(17)15-7-2-1-3-8-15/h4-6,9,12,15H,1-3,7-8,10-11,13H2,(H,20,21)
• InChIKey: MZROUXONDFHMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.171852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5845456
• LogD (pH = 7.4): 3.584582
• Log P: 3.5846562
• Molar Refractivity: 92.3331 cm^3
• Polarizability: 34.59853 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.36
• LOG S: -4.33
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2