N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 684236
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1noc(c1)c1ccccc1)C)Cc1ccco1
• InChI: InChI=1S/C25H27N5O3/c1-29(16-20-9-6-12-32-20)25(31)24-21-13-18(10-11-22(21)30(2)27-24)26-15-19-14-23(33-28-19)17-7-4-3-5-8-17/h3-9,12,14,18,26H,10-11,13,15-16H2,1-2H3
• InChIKey: CNUJUBPWMHBTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-furylmethyl)-N,1-dimethyl-5-{[(5-phenyl-3-isoxazolyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32810563
• LogD (pH = 7.4): 2.0611398
• Log P: 2.7627132
• Molar Refractivity: 136.6261 cm^3
• Polarizability: 48.2552 Å^3
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.11
• LOG S: -5.39
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 7