1-cyclobutanecarbonyl-4-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane

• ChemBase ID: 792875
• Molecular Formular: C16H21F3N4O2
• Molecular Mass: 358.3587496
• Monoisotopic Mass: 358.16166059
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4O2/c1-21-12(10-13(20-21)16(17,18)19)15(25)23-7-3-6-22(8-9-23)14(24)11-4-2-5-11/h10-11H,2-9H2,1H3
• InChIKey: UJOTWTIVEZPCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-4-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-cyclobutanecarbonyl-4-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-1,4-diazepane
• Synonyms: 1-(cyclobutylcarbonyl)-4-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2411362
• LogD (pH = 7.4): 1.2411368
• Log P: 1.2411368
• Molar Refractivity: 96.4993 cm^3
• Polarizability: 31.208614 Å^3
• Polar Surface Area: 58.44 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: 0.26
• LOG S: -3.35
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3