1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(furan-2-carbonyl)-1,4-diazepane

• ChemBase ID: 430483
• Molecular Formular: C21H23FN4O3
• Molecular Mass: 398.4307232
• Monoisotopic Mass: 398.17541884
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H23FN4O3/c1-28-18-6-5-15(12-17(18)22)20-16(13-23-24-20)14-25-7-3-8-26(10-9-25)21(27)19-4-2-11-29-19/h2,4-6,11-13H,3,7-10,14H2,1H3,(H,23,24)
• InChIKey: KCBJTZNLWMPIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(furan-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(furan-2-carbonyl)-1,4-diazepane
• Synonyms: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-furoyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48892885
• LogD (pH = 7.4): 2.032411
• Log P: 2.2853277
• Molar Refractivity: 107.98 cm^3
• Polarizability: 41.413383 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -3.64
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4