N,5-dimethyl-N-(quinoxalin-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 850187
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C19H21N5O/c1-12-7-8-15-14(9-12)18(23-22-15)19(25)24(2)11-13-10-20-16-5-3-4-6-17(16)21-13/h3-6,10,12H,7-9,11H2,1-2H3,(H,22,23)
• InChIKey: NRIRSNRVQVIMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-N-(quinoxalin-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N,5-dimethyl-N-(quinoxalin-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N,5-dimethyl-N-(quinoxalin-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.251651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2402601
• LogD (pH = 7.4): 2.240329
• Log P: 2.2403903
• Molar Refractivity: 95.5845 cm^3
• Polarizability: 37.29811 Å^3
• Polar Surface Area: 74.77 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: 1.37
• LOG S: -2.82
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3