5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 712474
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)cc(=O)[nH][nH]1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1[nH][nH]c(=O)c1)C
• InChI: InChI=1S/C19H25FN4O2/c1-13(2)17-12-24(19(26)16-10-18(25)22-21-16)9-3-8-23(17)11-14-4-6-15(20)7-5-14/h4-7,10,13,17H,3,8-9,11-12H2,1-2H3,(H2,21,22,25)
• InChIKey: NWZPJMYHGBKNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-1,2-dihydropyrazol-3-one
• Synonyms: 5-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9443445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18031049
• LogD (pH = 7.4): 0.0025186685
• Log P: -0.043434218
• Molar Refractivity: 109.7214 cm^3
• Polarizability: 37.3306 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -3.45
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4