1-(3-fluorophenyl)-3-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase ID: 722534
• Molecular Formular: C22H24FN5O4
• Molecular Mass: 441.4554632
• Monoisotopic Mass: 441.18123249
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2oc(cc2)COC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C22H24FN5O4/c1-31-14-18-5-6-19(32-18)21(29)27-11-8-17(9-12-27)28-20(7-10-24-28)26-22(30)25-16-4-2-3-15(23)13-16/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H2,25,26,30)
• InChIKey: JVSYJAMNHNWAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-3-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-(3-fluorophenyl)-3-(2-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}pyrazol-3-yl)urea
• Synonyms: N-(3-fluorophenyl)-N'-(1-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7423469
• LogD (pH = 7.4): 1.7423595
• Log P: 1.7424076
• Molar Refractivity: 128.6542 cm^3
• Polarizability: 42.83383 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.21
• LOG S: -6.91
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5