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

• ChemBase ID: 856883
• Molecular Formular: C20H18F3N3S
• Molecular Mass: 389.4372296
• Monoisotopic Mass: 389.11735325
• SMILES: N1(c2c(SC(c3cc(C(F)(F)F)ccc3)CC1)cccc2)Cc1n[nH]cc1
• Canonical SMILES: FC(c1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1cc[nH]n1)(F)F
• InChI: InChI=1S/C20H18F3N3S/c21-20(22,23)15-5-3-4-14(12-15)18-9-11-26(13-16-8-10-24-25-16)17-6-1-2-7-19(17)27-18/h1-8,10,12,18H,9,11,13H2,(H,24,25)
• InChIKey: SVEMLFWIOPLMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.162539
• LogD (pH = 7.4): 5.1626024
• Log P: 5.1626034
• Molar Refractivity: 104.2746 cm^3
• Polarizability: 38.106033 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 5.36
• LOG S: -6.92
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3