3-(1H-indazol-7-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase ID: 627443
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C(=O)(Nc1c2[nH]ncc2ccc1)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(Nc1cccc2c1[nH]nc2)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C16H20N4O2/c21-15(18-12-8-16(22-10-12)6-1-2-7-16)19-13-5-3-4-11-9-17-20-14(11)13/h3-5,9,12H,1-2,6-8,10H2,(H,17,20)(H2,18,19,21)
• InChIKey: XENTWGWNLJFOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-7-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC Traditional name: 3-(1H-indazol-7-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• Synonyms: N-1H-indazol-7-yl-N'-1-oxaspiro[4.4]non-3-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.490232
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6038153
• LogD (pH = 7.4): 1.6035014
• Log P: 1.6038455
• Molar Refractivity: 84.4224 cm^3
• Polarizability: 32.780148 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.0
• LOG S: -3.1
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 2