5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 499310
• Molecular Formular: C22H22ClF2N3OS
• Molecular Mass: 449.9443864
• Monoisotopic Mass: 449.11401746
• SMILES: c1(c(n(nc1C)C)Cl)CN1c2c(SC(c3c(cc(cc3)F)F)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1c(C)nn(c1Cl)C)c1ccc(cc1F)F
• InChI: InChI=1S/C22H22ClF2N3OS/c1-13-17(22(23)27(2)26-13)12-28-9-8-20(16-6-4-14(24)10-18(16)25)30-21-11-15(29-3)5-7-19(21)28/h4-7,10-11,20H,8-9,12H2,1-3H3
• InChIKey: JNJDZAPJNIXLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9048038
• LogD (pH = 7.4): 4.905113
• Log P: 4.905117
• Molar Refractivity: 130.3325 cm^3
• Polarizability: 44.46316 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.9
• LOG S: -7.17
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3