3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 534871
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25FN4O/c1-14-18(15(2)22-21-14)8-9-19(25)24-11-3-10-23(12-13-24)17-6-4-16(20)5-7-17/h4-7H,3,8-13H2,1-2H3,(H,21,22)
• InChIKey: DIONTZVQFDRTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(4-fluorophenyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2448223
• LogD (pH = 7.4): 2.2716389
• Log P: 2.2719893
• Molar Refractivity: 98.6412 cm^3
• Polarizability: 36.27444 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.71
• LOG S: -4.03
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4