2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 509242
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-18(2,3)16-9-14(19-20-16)11-21-10-13-7-5-4-6-12(13)8-15(21)17(22)23/h4-7,9,15H,8,10-11H2,1-3H3,(H,19,20)(H,22,23)
• InChIKey: KJUIMIAIUPQLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5755395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62031066
• LogD (pH = 7.4): 0.34304088
• Log P: 0.62440234
• Molar Refractivity: 90.0614 cm^3
• Polarizability: 34.523205 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -5.97
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4