N-{1-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-2-phenoxyacetamide

• ChemBase ID: 525589
• Molecular Formular: C22H21ClN4O3
• Molecular Mass: 424.88014
• Monoisotopic Mass: 424.13021823
• SMILES: n1(ncc(c1)NC(=O)COc1ccccc1)CC(=O)N1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCc2c(C1)cccc2Cl)COc1ccccc1
• InChI: InChI=1S/C22H21ClN4O3/c23-20-8-4-5-16-12-26(10-9-19(16)20)22(29)14-27-13-17(11-24-27)25-21(28)15-30-18-6-2-1-3-7-18/h1-8,11,13H,9-10,12,14-15H2,(H,25,28)
• InChIKey: JWLBCCMITZSJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-2-phenoxyacetamide
• IUPAC Traditional name: N-{1-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrazol-4-yl}-2-phenoxyacetamide
• Synonyms: N-{1-[2-(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-1H-pyrazol-4-yl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.6425009
• LogD (pH = 7.4): 2.6424367
• Log P: 2.642519
• Molar Refractivity: 126.2137 cm^3
• Polarizability: 43.46047 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.102889
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.02
• LOG S: -5.25
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1