N-(furan-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 687940
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: n1[nH]c2c(c1CCC(=O)NCc1cocc1)CCCC2
• Canonical SMILES: O=C(NCc1cocc1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H19N3O2/c19-15(16-9-11-7-8-20-10-11)6-5-14-12-3-1-2-4-13(12)17-18-14/h7-8,10H,1-6,9H2,(H,16,19)(H,17,18)
• InChIKey: VBRSNVQYLQVSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-(furan-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-(3-furylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.847684
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7312685
• LogD (pH = 7.4): 1.7314602
• Log P: 1.7314627
• Molar Refractivity: 76.5888 cm^3
• Polarizability: 28.661633 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -2.74
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5