2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 502398
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2ccc(o2)c2cc[nH]n2)Cc2c1cccc2
• InChI: InChI=1S/C17H17N3O2/c21-16-11-20(9-12-3-1-2-4-14(12)16)10-13-5-6-17(22-13)15-7-8-18-19-15/h1-8,16,21H,9-11H2,(H,18,19)
• InChIKey: DILDPEKZBZRDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.021079458
• LogD (pH = 7.4): 1.6843293
• Log P: 2.0775156
• Molar Refractivity: 84.4504 cm^3
• Polarizability: 33.33584 Å^3
• Polar Surface Area: 65.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.14944
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.62
• LOG S: -1.48
• Polar Surface Area: 65.29 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4