3-(4-chloro-1H-pyrazol-1-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 413988
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)Cc2c(C(C1)O)cccc2
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C15H16ClN3O2/c16-12-7-17-19(9-12)6-5-15(21)18-8-11-3-1-2-4-13(11)14(20)10-18/h1-4,7,9,14,20H,5-6,8,10H2
• InChIKey: XBWSTSYMILSAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• Synonyms: 2-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.034676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2059069
• LogD (pH = 7.4): 1.2059213
• Log P: 1.2059215
• Molar Refractivity: 91.2955 cm^3
• Polarizability: 30.802162 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -2.31
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3