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

• ChemBase ID: 408927
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1cc(ccc1)C)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cccc(c1)C)C(=O)N(C)C)C
• InChI: InChI=1S/C22H32N4O/c1-15(2)14-26-20-10-9-18(23-13-17-8-6-7-16(3)11-17)12-19(20)21(24-26)22(27)25(4)5/h6-8,11,15,18,23H,9-10,12-14H2,1-5H3
• InChIKey: YAOXHLVIXLSQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5535687
• LogD (pH = 7.4): 1.6692629
• Log P: 3.7224743
• Molar Refractivity: 122.4745 cm^3
• Polarizability: 42.15408 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: 2.63
• LOG S: -5.01
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5