5-(2,3-dihydro-1-benzofuran-5-carbonyl)-3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 765715
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc3c(OCC3)cc2)C1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c2c1CN(CC2)C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C19H23N3O2/c1-12(2)9-17-15-11-22(7-5-16(15)20-21-17)19(23)14-3-4-18-13(10-14)6-8-24-18/h3-4,10,12H,5-9,11H2,1-2H3,(H,20,21)
• InChIKey: MIBPZLFADYKRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1-benzofuran-5-carbonyl)-3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(2,3-dihydro-1-benzofuran-5-carbonyl)-3-(2-methylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-3-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.437365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4762363
• LogD (pH = 7.4): 2.4767876
• Log P: 2.4767945
• Molar Refractivity: 94.6681 cm^3
• Polarizability: 35.19171 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.16
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3