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

• ChemBase ID: 791604
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1cc(OC)ccc1)C)C(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)CN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C23H34N4O2/c1-16(2)14-27-21-11-10-18(13-20(21)22(24-27)23(28)25(3)4)26(5)15-17-8-7-9-19(12-17)29-6/h7-9,12,16,18H,10-11,13-15H2,1-6H3
• InChIKey: OXJGKMICYGQKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24214305
• LogD (pH = 7.4): 1.8434122
• Log P: 3.4344296
• Molar Refractivity: 129.1912 cm^3
• Polarizability: 44.744568 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.52
• LOG S: -3.49
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5