2-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 413131
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H20ClN5O2/c1-18-14(23)8-13-16(24)19-6-7-22(13)9-11-15-10(17)4-3-5-12(15)21(2)20-11/h3-5,13H,6-9H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: BTPXQJMODUBPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(4-chloro-1-methylindazol-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: 2-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.382266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0023922331
• LogD (pH = 7.4): 0.11217718
• Log P: 0.11377469
• Molar Refractivity: 102.1971 cm^3
• Polarizability: 36.24309 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.38
• LOG S: -2.74
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4