1-[1-(4-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-3,3-dimethylurea

• ChemBase ID: 513999
• Molecular Formular: C21H18FN5O2
• Molecular Mass: 391.3983232
• Monoisotopic Mass: 391.14445306
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)c1ccc(cc1)F)NC(=O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(c2c1cccc2Oc1cccnc1)NC(=O)N(C)C
• InChI: InChI=1S/C21H18FN5O2/c1-26(2)21(28)24-20-19-17(27(25-20)15-10-8-14(22)9-11-15)6-3-7-18(19)29-16-5-4-12-23-13-16/h3-13H,1-2H3,(H,24,25,28)
• InChIKey: BHVTZNUJGNLCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[1-(4-fluorophenyl)-4-(pyridin-3-yloxy)indazol-3-yl]-3,3-dimethylurea
• Synonyms: N'-[1-(4-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.051777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.402421
• LogD (pH = 7.4): 3.4485114
• Log P: 3.4492333
• Molar Refractivity: 108.6943 cm^3
• Polarizability: 41.850113 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -5.25
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4