9-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 781440
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C1NCCNC21CCN(CC2)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C16H21N5O2/c22-15-16(18-8-7-17-15)4-9-21(10-5-16)11-12-1-2-14(23-12)13-3-6-19-20-13/h1-3,6,18H,4-5,7-11H2,(H,17,22)(H,19,20)
• InChIKey: VNSFFFAWHWZHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.23298
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9475386
• LogD (pH = 7.4): -1.9229194
• Log P: -0.8259091
• Molar Refractivity: 86.6009 cm^3
• Polarizability: 34.32848 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.23
• LOG S: -2.61
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 3