7-[4-(1H-pyrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 775248
• Molecular Formular: C18H17N3
• Molecular Mass: 275.34768
• Monoisotopic Mass: 275.14224756
• SMILES: c1([nH]ncc1)c1ccc(c2cc3c(cc2)CCNC3)cc1
• Canonical SMILES: N1CCc2c(C1)cc(cc2)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C18H17N3/c1-4-15(18-8-10-20-21-18)5-2-13(1)16-6-3-14-7-9-19-12-17(14)11-16/h1-6,8,10-11,19H,7,9,12H2,(H,20,21)
• InChIKey: GKTSMDYVWWQEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(1H-pyrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-[4-(2H-pyrazol-3-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-[4-(1H-pyrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0443
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.07051328
• LogD (pH = 7.4): 1.0850675
• Log P: 3.090119
• Molar Refractivity: 86.4529 cm^3
• Polarizability: 35.46488 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.07
• LOG S: -2.82
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2