1-(1H-indazol-6-yl)-4-[3-(pyridin-3-yl)propanoyl]piperazin-2-one

• ChemBase ID: 656370
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: N1(C(=O)CN(C(=O)CCc2cnccc2)CC1)c1cc2[nH]ncc2cc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccc2c(c1)[nH]nc2)CCc1cccnc1
• InChI: InChI=1S/C19H19N5O2/c25-18(6-3-14-2-1-7-20-11-14)23-8-9-24(19(26)13-23)16-5-4-15-12-21-22-17(15)10-16/h1-2,4-5,7,10-12H,3,6,8-9,13H2,(H,21,22)
• InChIKey: KUHAERWFUPUJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-6-yl)-4-[3-(pyridin-3-yl)propanoyl]piperazin-2-one
• IUPAC Traditional name: 1-(1H-indazol-6-yl)-4-[3-(pyridin-3-yl)propanoyl]piperazin-2-one
• Synonyms: 1-(1H-indazol-6-yl)-4-[3-(3-pyridinyl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.856308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31425527
• LogD (pH = 7.4): 0.40485078
• Log P: 0.40618807
• Molar Refractivity: 96.9492 cm^3
• Polarizability: 37.89666 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: 0.79
• LOG S: -1.12
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4