methyl 3-(4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 756275
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O2/c1-26-19(25)7-10-24-15-16(13-21-24)14-22-8-2-9-23(12-11-22)18-5-3-17(20)4-6-18/h3-6,13,15H,2,7-12,14H2,1H3
• InChIKey: IVWDKCANXJTUML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}pyrazol-1-yl)propanoate
• Synonyms: methyl 3-(4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.48029724
• LogD (pH = 7.4): 1.2938219
• Log P: 2.1442943
• Molar Refractivity: 110.6876 cm^3
• Polarizability: 37.523724 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -2.42
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7