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

• ChemBase ID: 457655
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c12CN(C(=O)C3Cc4c(OC3)cccc4)CCc1[nH]nc2CCC
• Canonical SMILES: CCCc1n[nH]c2c1CN(CC2)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-2-5-16-15-11-22(9-8-17(15)21-20-16)19(23)14-10-13-6-3-4-7-18(13)24-12-14/h3-4,6-7,14H,2,5,8-12H2,1H3,(H,20,21)
• InChIKey: IWSDZFHZNWBGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3548234
• LogD (pH = 7.4): 2.3554058
• Log P: 2.3554132
• Molar Refractivity: 93.5502 cm^3
• Polarizability: 35.48604 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: 2.24
• LOG S: -3.48
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3