3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase ID: 397147
• Molecular Formular: C23H20F2N4OS
• Molecular Mass: 438.4929064
• Monoisotopic Mass: 438.13258872
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1nc3c(s1)cccc3)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C23H20F2N4OS/c24-14-8-9-20(16(25)12-14)29-19-6-3-5-17(15(19)13-26-29)27-22(30)10-11-23-28-18-4-1-2-7-21(18)31-23/h1-2,4,7-9,12-13,17H,3,5-6,10-11H2,(H,27,30)
• InChIKey: VDZACNRQXSEDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
• Synonyms: 3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.326535
• LogD (pH = 7.4): 4.3267126
• Log P: 4.326715
• Molar Refractivity: 114.802 cm^3
• Polarizability: 44.910282 Å^3
• Polar Surface Area: 59.81 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: 4.56
• LOG S: -7.3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5