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

• ChemBase ID: 549803
• Molecular Formular: C22H24FN3OS
• Molecular Mass: 397.5088632
• Monoisotopic Mass: 397.16241162
• SMILES: c1(c(nn(c1)C)C)CN1c2c(SC(c3cc(F)ccc3)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cn(nc1C)C)c1cccc(c1)F
• InChI: InChI=1S/C22H24FN3OS/c1-15-17(13-25(2)24-15)14-26-10-9-21(16-5-4-6-18(23)11-16)28-22-12-19(27-3)7-8-20(22)26/h4-8,11-13,21H,9-10,14H2,1-3H3
• InChIKey: YKRSHOSVTZJZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4419193
• LogD (pH = 7.4): 4.4433417
• Log P: 4.44336
• Molar Refractivity: 125.3102 cm^3
• Polarizability: 42.831287 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: 4.83
• LOG S: -6.64
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3