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

• ChemBase ID: 533955
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(cc1)OC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H30N4O2/c1-28(17-19-7-5-4-6-8-19)25(30)24-22-15-20(11-14-23(22)29(2)27-24)26-16-18-9-12-21(31-3)13-10-18/h4-10,12-13,20,26H,11,14-17H2,1-3H3
• InChIKey: VURHMKSXRWOOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38263372
• LogD (pH = 7.4): 1.5859784
• Log P: 3.5315516
• Molar Refractivity: 134.7649 cm^3
• Polarizability: 46.972984 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -4.97
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6