N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 543110
• Molecular Formular: C26H25N3O3S
• Molecular Mass: 459.56
• Monoisotopic Mass: 459.16166268
• SMILES: s1c(ccc1C(=O)C)c1cc2c(c3c(OC(C3)CNC(=O)CCn3nc(cc3)C)cc2)cc1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Oc2c(C1)c1ccc(cc1cc2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C26H25N3O3S/c1-16-9-11-29(28-16)12-10-26(31)27-15-20-14-22-21-5-3-19(13-18(21)4-6-23(22)32-20)25-8-7-24(33-25)17(2)30/h3-9,11,13,20H,10,12,14-15H2,1-2H3,(H,27,31)
• InChIKey: XJRHUWCPFPWSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[7-(5-acetylthiophen-2-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-{[7-(5-acetyl-2-thienyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.863965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.510773
• LogD (pH = 7.4): 3.5118341
• Log P: 3.5118477
• Molar Refractivity: 139.251 cm^3
• Polarizability: 51.559685 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.73
• LOG S: -7.38
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7