N-(1-methyl-1H-indazol-6-yl)azocane-1-carboxamide

• ChemBase ID: 670321
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: C(=O)(N1CCCCCCC1)Nc1cc2n(ncc2cc1)C
• Canonical SMILES: O=C(N1CCCCCCC1)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C16H22N4O/c1-19-15-11-14(8-7-13(15)12-17-19)18-16(21)20-9-5-3-2-4-6-10-20/h7-8,11-12H,2-6,9-10H2,1H3,(H,18,21)
• InChIKey: BLAWZHKFUSNAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-indazol-6-yl)azocane-1-carboxamide
• IUPAC Traditional name: N-(1-methylindazol-6-yl)azocane-1-carboxamide
• Synonyms: N-(1-methyl-1H-indazol-6-yl)azocane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.99037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.510989
• LogD (pH = 7.4): 2.511003
• Log P: 2.5110042
• Molar Refractivity: 95.9662 cm^3
• Polarizability: 32.738174 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.75
• LOG S: -3.64
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1