7-[4-(2-hydroxyethyl)-1H-pyrazol-1-yl]-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 529446
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: n1(ncc(c1)CCO)c1cc2c(=O)[nH]ccc2cc1
• Canonical SMILES: OCCc1cnn(c1)c1ccc2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C14H13N3O2/c18-6-4-10-8-16-17(9-10)12-2-1-11-3-5-15-14(19)13(11)7-12/h1-3,5,7-9,18H,4,6H2,(H,15,19)
• InChIKey: AJBHSRZPVTWCQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(2-hydroxyethyl)-1H-pyrazol-1-yl]-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-[4-(2-hydroxyethyl)pyrazol-1-yl]-2H-isoquinolin-1-one
• Synonyms: 7-[4-(2-hydroxyethyl)-1H-pyrazol-1-yl]isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.752263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.931314
• LogD (pH = 7.4): 0.9313574
• Log P: 0.93135965
• Molar Refractivity: 73.3684 cm^3
• Polarizability: 27.24398 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.3
• LOG S: -2.63
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3