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

• ChemBase ID: 376111
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12CN(C(=O)C3CN(C(=O)C3)Cc3ccncc3)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C19H23N5O2/c1-2-16-15-12-23(8-5-17(15)22-21-16)19(26)14-9-18(25)24(11-14)10-13-3-6-20-7-4-13/h3-4,6-7,14H,2,5,8-12H2,1H3,(H,21,22)
• InChIKey: KCTSDNBFVNUUPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34854653
• LogD (pH = 7.4): -0.23994726
• Log P: -0.23831975
• Molar Refractivity: 98.1277 cm^3
• Polarizability: 36.981136 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -1.91
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4