N-[3-(1H-indazol-1-yl)propyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 767871
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)CC1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C24H29N5O2/c30-23(25-12-6-14-29-21-10-5-4-9-20(21)18-27-29)17-22-24(31)26-13-16-28(22)15-11-19-7-2-1-3-8-19/h1-5,7-10,18,22H,6,11-17H2,(H,25,30)(H,26,31)
• InChIKey: YVVUYCCOAJMIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.275516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18823864
• LogD (pH = 7.4): 1.4650184
• Log P: 1.5785999
• Molar Refractivity: 131.6239 cm^3
• Polarizability: 47.636154 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.4
• LOG S: -3.49
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9