1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(4-fluorophenyl)-1,4-diazepane

• ChemBase ID: 688853
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCN(CC1)c1ccc(cc1)F)C(C)C
• InChI: InChI=1S/C20H27FN4O/c1-4-25-19(14-18(22-25)15(2)3)20(26)24-11-5-10-23(12-13-24)17-8-6-16(21)7-9-17/h6-9,14-15H,4-5,10-13H2,1-3H3
• InChIKey: HUMXJDWTXFWGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(4-fluorophenyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-(4-fluorophenyl)-1,4-diazepane
• Synonyms: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(4-fluorophenyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.267945
• LogD (pH = 7.4): 3.291394
• Log P: 3.291701
• Molar Refractivity: 113.8826 cm^3
• Polarizability: 37.904827 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.79
• LOG S: -3.34
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4