1-(1H-indazol-5-yl)-4-[2-(oxan-2-ylmethoxy)acetyl]piperazin-2-one

• ChemBase ID: 340558
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(C(=O)CN(C(=O)COCC2OCCCC2)CC1)c1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2)COCC1CCCCO1
• InChI: InChI=1S/C19H24N4O4/c24-18-11-22(19(25)13-26-12-16-3-1-2-8-27-16)6-7-23(18)15-4-5-17-14(9-15)10-20-21-17/h4-5,9-10,16H,1-3,6-8,11-13H2,(H,20,21)
• InChIKey: WIKIPILWSMKXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-5-yl)-4-[2-(oxan-2-ylmethoxy)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-(1H-indazol-5-yl)-4-[2-(oxan-2-ylmethoxy)acetyl]piperazin-2-one
• Synonyms: 1-(1H-indazol-5-yl)-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.158712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.033966366
• LogD (pH = 7.4): 0.0339805
• Log P: 0.03398816
• Molar Refractivity: 99.0923 cm^3
• Polarizability: 39.086823 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.61
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 5