1-benzyl-N,N-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 474398
• Molecular Formular: C26H32N4O
• Molecular Mass: 416.55848
• Monoisotopic Mass: 416.25761166
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCCc1ccccc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCCc1ccccc1)CC2)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C26H32N4O/c1-29(2)26(31)25-23-18-22(27-17-9-14-20-10-5-3-6-11-20)15-16-24(23)30(28-25)19-21-12-7-4-8-13-21/h3-8,10-13,22,27H,9,14-19H2,1-2H3
• InChIKey: VALFXEBSZOURTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N,N-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N,N-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-benzyl-N,N-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.20801
• LogD (pH = 7.4): 1.97231
• Log P: 4.4224524
• Molar Refractivity: 137.6577 cm^3
• Polarizability: 48.08107 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -5.99
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8