1-(1H-indazol-6-yl)-4-[(2R)-oxolane-2-carbonyl]piperazin-2-one

• ChemBase ID: 818022
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: N1(C(=O)CN(C(=O)[C@@H]2OCCC2)CC1)c1cc2[nH]ncc2cc1
• Canonical SMILES: O=C1CN(CCN1c1ccc2c(c1)[nH]nc2)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C16H18N4O3/c21-15-10-19(16(22)14-2-1-7-23-14)5-6-20(15)12-4-3-11-9-17-18-13(11)8-12/h3-4,8-9,14H,1-2,5-7,10H2,(H,17,18)/t14-/m1/s1
• InChIKey: INPLBKQATZFFST-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-6-yl)-4-[(2R)-oxolane-2-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-(1H-indazol-6-yl)-4-[(2R)-oxolane-2-carbonyl]piperazin-2-one
• Synonyms: 1-(1H-indazol-6-yl)-4-[(2R)-tetrahydro-2-furanylcarbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.856303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21143696
• LogD (pH = 7.4): -0.21143086
• Log P: -0.21141578
• Molar Refractivity: 83.5229 cm^3
• Polarizability: 32.864098 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.1
• LOG S: -2.72
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 2