5-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 711289
• Molecular Formular: C21H20F3N3S
• Molecular Mass: 403.4638096
• Monoisotopic Mass: 403.13300332
• SMILES: N1(c2c(SC(c3c(C(F)(F)F)cccc3)CC1)cccc2)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCC(Sc2c1cccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F3N3S/c1-26-13-15(12-25-26)14-27-11-10-19(28-20-9-5-4-8-18(20)27)16-6-2-3-7-17(16)21(22,23)24/h2-9,12-13,19H,10-11,14H2,1H3
• InChIKey: XGHVSFINDFONDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-[(1-methylpyrazol-4-yl)methyl]-2-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 5.204601
• LogD (pH = 7.4): 5.204805
• Log P: 5.2048078
• Molar Refractivity: 120.0128 cm^3
• Polarizability: 39.85833 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 0
• Log P: 5.38
• LOG S: -6.78
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2