N-(1-{4-[ethyl(oxolan-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide

• ChemBase ID: 414000
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)N(CC2OCCC2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)CC1CCCO1
• InChI: InChI=1S/C22H24N4O4/c1-2-25(14-20-4-3-10-30-20)22(28)16-5-7-19(8-6-16)26-13-18(12-23-26)24-21(27)17-9-11-29-15-17/h5-9,11-13,15,20H,2-4,10,14H2,1H3,(H,24,27)
• InChIKey: VKHQCQMOBCNKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{4-[ethyl(oxolan-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide
• IUPAC Traditional name: N-(1-{4-[ethyl(oxolan-2-ylmethyl)carbamoyl]phenyl}pyrazol-4-yl)furan-3-carboxamide
• Synonyms: N-[1-(4-{[ethyl(tetrahydro-2-furanylmethyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3645751
• LogD (pH = 7.4): 2.3645802
• Log P: 2.364584
• Molar Refractivity: 114.3417 cm^3
• Polarizability: 42.592903 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.53
• LOG S: -5.16
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6