N-(2H-1,3-benzodioxol-4-ylmethyl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 554426
• Molecular Formular: C21H19F2N3O2
• Molecular Mass: 383.3912664
• Monoisotopic Mass: 383.1445333
• SMILES: n1(c2c(cn1)C(NCc1c3OCOc3ccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1cccc2c1OCO2
• InChI: InChI=1S/C21H19F2N3O2/c22-14-7-15(23)9-16(8-14)26-19-5-2-4-18(17(19)11-25-26)24-10-13-3-1-6-20-21(13)28-12-27-20/h1,3,6-9,11,18,24H,2,4-5,10,12H2
• InChIKey: JUKOCQORNMGBBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-4-ylmethyl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-4-ylmethyl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-(1,3-benzodioxol-4-ylmethyl)-1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5240115
• LogD (pH = 7.4): 3.258387
• Log P: 4.0034103
• Molar Refractivity: 100.6933 cm^3
• Polarizability: 38.725067 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -4.8
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 4