1-[1-(4-methoxyphenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]-3-propylurea

• ChemBase ID: 707867
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c1(nn(c2c1c(N1CCOCC1)ccc2)c1ccc(cc1)OC)NC(=O)NCCC
• Canonical SMILES: CCCNC(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H27N5O3/c1-3-11-23-22(28)24-21-20-18(26-12-14-30-15-13-26)5-4-6-19(20)27(25-21)16-7-9-17(29-2)10-8-16/h4-10H,3,11-15H2,1-2H3,(H2,23,24,25,28)
• InChIKey: ZIJSBIVQFRACAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methoxyphenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]-3-propylurea
• IUPAC Traditional name: 1-[1-(4-methoxyphenyl)-4-(morpholin-4-yl)indazol-3-yl]-3-propylurea
• Synonyms: N-[1-(4-methoxyphenyl)-4-morpholin-4-yl-1H-indazol-3-yl]-N'-propylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.151627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4114382
• LogD (pH = 7.4): 3.41137
• Log P: 3.4114432
• Molar Refractivity: 118.7362 cm^3
• Polarizability: 45.590057 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -4.76
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 6