1-ethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 840622
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H31N5O2/c1-2-30-22-12-11-19(15-21(22)24(27-30)25(31)29-13-7-4-8-14-29)26-17-20-16-23(32-28-20)18-9-5-3-6-10-18/h3,5-6,9-10,16,19,26H,2,4,7-8,11-15,17H2,1H3
• InChIKey: CVVVRKMTQUEJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-[(5-phenyl-3-isoxazolyl)methyl]-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7518296
• LogD (pH = 7.4): 2.4847994
• Log P: 3.1851676
• Molar Refractivity: 136.5132 cm^3
• Polarizability: 48.4368 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.47
• LOG S: -6.15
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5