4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 729388
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: C1(C(=O)N2Cc3c(n[nH]c3)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C17H19N5O2/c23-16-7-12(9-22(16)11-14-3-1-2-5-18-14)17(24)21-6-4-15-13(10-21)8-19-20-15/h1-3,5,8,12H,4,6-7,9-11H2,(H,19,20)
• InChIKey: KSTHWHVHMPJMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 1-(2-pyridinylmethyl)-4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6679707
• LogD (pH = 7.4): -0.6504586
• Log P: -0.6502301
• Molar Refractivity: 87.8214 cm^3
• Polarizability: 33.39031 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.85
• LOG S: -0.86
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3