3-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 550025
• Molecular Formular: C16H17F2N3O2
• Molecular Mass: 321.3218864
• Monoisotopic Mass: 321.12888324
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C16H17F2N3O2/c1-23-13-3-2-11-4-7-20(8-5-12(11)10-13)15(22)14-6-9-21(19-14)16(17)18/h2-3,6,9-10,16H,4-5,7-8H2,1H3
• InChIKey: ROZSHICBESPACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 3-[1-(difluoromethyl)pyrazole-3-carbonyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
• Synonyms: 3-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9070582
• LogD (pH = 7.4): 2.9070585
• Log P: 2.9070585
• Molar Refractivity: 92.6105 cm^3
• Polarizability: 30.093512 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.99
• LOG S: -2.39
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3