4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(1-methyl-1H-indazol-6-yl)piperazine-1-carboxamide

• ChemBase ID: 340342
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1cc2n(ncc2cc1)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C18H23N7O/c1-22-6-5-19-17(22)13-24-7-9-25(10-8-24)18(26)21-15-4-3-14-12-20-23(2)16(14)11-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,26)
• InChIKey: HIWQUDYPTVDSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(1-methyl-1H-indazol-6-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-[(1-methylimidazol-2-yl)methyl]-N-(1-methylindazol-6-yl)piperazine-1-carboxamide
• Synonyms: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(1-methyl-1H-indazol-6-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.976344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08411826
• LogD (pH = 7.4): 0.5003717
• Log P: 0.5214659
• Molar Refractivity: 112.4634 cm^3
• Polarizability: 38.744038 Å^3
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.32
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 3