2-{2-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}acetic acid

• ChemBase ID: 717277
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)C(CC(=O)O)c2c(CC1)cccc2
• Canonical SMILES: OC(=O)CC1N(CCc2c1cccc2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H21N3O3/c1-12(2)21-11-14(10-19-21)18(24)20-8-7-13-5-3-4-6-15(13)16(20)9-17(22)23/h3-6,10-12,16H,7-9H2,1-2H3,(H,22,23)
• InChIKey: CYPUPHMORNBKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}acetic acid
• IUPAC Traditional name: [2-(1-isopropylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• Synonyms: {2-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.84287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34993422
• LogD (pH = 7.4): -1.2309892
• Log P: 2.011606
• Molar Refractivity: 101.377 cm^3
• Polarizability: 34.021637 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.54
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4