1-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-3,3-dimethylurea

• ChemBase ID: 515228
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)c1ccc(cc1)OC)NC(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1cccc2OC(C)C)NC(=O)N(C)C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)27-17-8-6-7-16-18(17)19(21-20(25)23(3)4)22-24(16)14-9-11-15(26-5)12-10-14/h6-13H,1-5H3,(H,21,22,25)
• InChIKey: XQGZPBWVIATJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[4-isopropoxy-1-(4-methoxyphenyl)indazol-3-yl]-3,3-dimethylurea
• Synonyms: N'-[4-isopropoxy-1-(4-methoxyphenyl)-1H-indazol-3-yl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.056033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.481955
• LogD (pH = 7.4): 3.4818661
• Log P: 3.4819572
• Molar Refractivity: 106.4878 cm^3
• Polarizability: 41.49103 Å^3
• Polar Surface Area: 68.62 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: 3.47
• LOG S: -4.85
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5