1-(cyclohexylmethyl)-N,N-dimethyl-5-{[(2-methylphenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 605171
• Molecular Formular: C25H36N4O
• Molecular Mass: 408.57954
• Monoisotopic Mass: 408.28891179
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCc1c(C)cccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1ccccc1C)CC1CCCCC1)C
• InChI: InChI=1S/C25H36N4O/c1-18-9-7-8-12-20(18)16-26-21-13-14-23-22(15-21)24(25(30)28(2)3)27-29(23)17-19-10-5-4-6-11-19/h7-9,12,19,21,26H,4-6,10-11,13-17H2,1-3H3
• InChIKey: ZNNDDISBXQOWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[(2-methylphenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[(2-methylphenyl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(2-methylbenzyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4182427
• LogD (pH = 7.4): 2.5064425
• Log P: 4.5924544
• Molar Refractivity: 134.4753 cm^3
• Polarizability: 46.95286 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -5.96
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6