N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 417615
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c27-22(21-19-9-3-4-10-20(19)24-25-21)23-17-8-5-11-26(14-17)18-12-15-6-1-2-7-16(15)13-18/h1-2,6-7,17-18H,3-5,8-14H2,(H,23,27)(H,24,25)
• InChIKey: ZHWBPSFUICNKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.42508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28303847
• LogD (pH = 7.4): 2.0259805
• Log P: 3.1949165
• Molar Refractivity: 108.2341 cm^3
• Polarizability: 40.69478 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.02
• LOG S: -5.13
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3