6-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 499080
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: C1(=O)N(Cc2c1cccn2)CCCn1c(C2CC2)ccn1
• Canonical SMILES: O=C1N(CCCn2nccc2C2CC2)Cc2c1cccn2
• InChI: InChI=1S/C16H18N4O/c21-16-13-3-1-7-17-14(13)11-19(16)9-2-10-20-15(6-8-18-20)12-4-5-12/h1,3,6-8,12H,2,4-5,9-11H2
• InChIKey: YJZGSOQLGCSEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[3-(5-cyclopropylpyrazol-1-yl)propyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986042
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7982597
• LogD (pH = 7.4): 0.79912513
• Log P: 0.79913634
• Molar Refractivity: 91.0062 cm^3
• Polarizability: 30.021389 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.02
• LOG S: -2.13
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5