3-(2-oxopyrrolidin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide

• ChemBase ID: 439513
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1cc(N2C(=O)CCC2)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C23H23N5O2/c29-22-11-5-13-27(22)17-7-3-6-16(14-17)23(30)26-19-8-4-9-20-18(19)15-25-28(20)21-10-1-2-12-24-21/h1-3,6-7,10,12,14-15,19H,4-5,8-9,11,13H2,(H,26,30)
• InChIKey: RZAJOSBLJUQZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopyrrolidin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide
• IUPAC Traditional name: 3-(2-oxopyrrolidin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide
• Synonyms: 3-(2-oxo-1-pyrrolidinyl)-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.628439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3161886
• LogD (pH = 7.4): 2.3163035
• Log P: 2.316305
• Molar Refractivity: 114.2515 cm^3
• Polarizability: 42.65794 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -6.03
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4