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

• ChemBase ID: 598966
• Molecular Formular: C21H19F2N3O2
• Molecular Mass: 383.3912664
• Monoisotopic Mass: 383.1445333
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(OC)cccc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ccccc1C(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C21H19F2N3O2/c1-28-20-8-3-2-5-14(20)21(27)25-17-6-4-7-18-15(17)12-24-26(18)19-10-9-13(22)11-16(19)23/h2-3,5,8-12,17H,4,6-7H2,1H3,(H,25,27)
• InChIKey: LTYUEFKRHZWGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.738397
• LogD (pH = 7.4): 3.738472
• Log P: 3.738473
• Molar Refractivity: 102.1167 cm^3
• Polarizability: 38.267277 Å^3
• Polar Surface Area: 56.15 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: 4.31
• LOG S: -6.25
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3