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

• ChemBase ID: 518867
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)Cc1ccccc1)NC(=O)N(C)C
• Canonical SMILES: CN(C(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)Cc1ccccc1)C
• InChI: InChI=1S/C22H21N5O2/c1-26(2)22(28)24-21-20-18(27(25-21)15-16-8-4-3-5-9-16)11-6-12-19(20)29-17-10-7-13-23-14-17/h3-14H,15H2,1-2H3,(H,24,25,28)
• InChIKey: PTCVPVWHBOKOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.068988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3262324
• LogD (pH = 7.4): 3.3723278
• Log P: 3.3730462
• Molar Refractivity: 123.6322 cm^3
• Polarizability: 43.29288 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.0
• LOG S: -5.44
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5