N-(furan-2-ylmethyl)-1-methyl-N-(3-methylbutan-2-yl)-5-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 631282
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(c2c(n(n1)C)CCC(=O)C2)C(=O)N(C(C(C)C)C)Cc1occc1
• Canonical SMILES: O=C1CCc2c(C1)c(nn2C)C(=O)N(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C19H25N3O3/c1-12(2)13(3)22(11-15-6-5-9-25-15)19(24)18-16-10-14(23)7-8-17(16)21(4)20-18/h5-6,9,12-13H,7-8,10-11H2,1-4H3
• InChIKey: UVVTUNLSQXSICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-methyl-N-(3-methylbutan-2-yl)-5-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-methyl-N-(3-methylbutan-2-yl)-5-oxo-6,7-dihydro-4H-indazole-3-carboxamide
• Synonyms: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-1-methyl-5-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.117792
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.567676
• LogD (pH = 7.4): 2.5676758
• Log P: 2.5676768
• Molar Refractivity: 106.7828 cm^3
• Polarizability: 35.976856 Å^3
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.59
• LOG S: -3.06
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 5