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

• ChemBase ID: 568716
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCCc1ccccc1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCCc1ccccc1)C(=O)N(C)C)C
• InChI: InChI=1S/C23H34N4O/c1-17(2)16-27-21-13-12-19(15-20(21)22(25-27)23(28)26(3)4)24-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,17,19,24H,8,11-16H2,1-4H3
• InChIKey: KHAQVRWVESFVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-(2-methylpropyl)-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-1-(2-methylpropyl)-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-isobutyl-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): 0.7276898
• LogD (pH = 7.4): 1.4900961
• Log P: 3.9422827
• Molar Refractivity: 126.7893 cm^3
• Polarizability: 44.00141 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: 2.58
• LOG S: -5.45
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7