4-(5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase ID: 708735
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(C(=O)N2CC3(OCC2)CNCCOC3)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C18H22N4O4/c23-14-3-1-13(2-4-14)15-9-16(21-20-15)17(24)22-6-8-26-18(11-22)10-19-5-7-25-12-18/h1-4,9,19,23H,5-8,10-12H2,(H,20,21)
• InChIKey: BMZFGLNKQCSDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC Traditional name: 4-(5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-1H-pyrazol-3-yl)phenol
• Synonyms: 4-[5-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylcarbonyl)-1H-pyrazol-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.280932
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.6131067
• LogD (pH = 7.4): -1.1227486
• Log P: -0.11206499
• Molar Refractivity: 95.673 cm^3
• Polarizability: 37.72558 Å^3
• Polar Surface Area: 99.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.34
• LOG S: -1.4
• Polar Surface Area: 99.71 Å^2
• Rotatable Bonds: 2