N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-6-oxopiperazine-2-carboxamide

• ChemBase ID: 576929
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1n(c2c(c1CNC(=O)C1NC(=O)CNC1)cc(cc2)C)C
• Canonical SMILES: Cn1nc(c2c1ccc(c2)C)CNC(=O)C1CNCC(=O)N1
• InChI: InChI=1S/C15H19N5O2/c1-9-3-4-13-10(5-9)11(19-20(13)2)7-17-15(22)12-6-16-8-14(21)18-12/h3-5,12,16H,6-8H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: FBBMTAAWCZRQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-6-oxopiperazine-2-carboxamide
• IUPAC Traditional name: N-[(1,5-dimethylindazol-3-yl)methyl]-6-oxopiperazine-2-carboxamide
• Synonyms: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-6-oxopiperazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113205
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4944031
• LogD (pH = 7.4): -0.63332015
• Log P: -0.5969093
• Molar Refractivity: 92.4394 cm^3
• Polarizability: 32.42567 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.14
• LOG S: -2.59
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 3