1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase ID: 783899
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCC(=O)NCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCNC(=O)CC1
• InChI: InChI=1S/C16H19FN4O2/c1-23-12-2-3-13(14(17)8-12)16-11(9-19-20-16)10-21-6-4-15(22)18-5-7-21/h2-3,8-9H,4-7,10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: HWPILHHGXCLXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• Synonyms: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.488117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9081608
• LogD (pH = 7.4): 0.7727397
• Log P: 1.1971375
• Molar Refractivity: 85.2658 cm^3
• Polarizability: 33.320053 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -0.59
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3