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

• ChemBase ID: 390041
• Molecular Formular: C20H23FN6O
• Molecular Mass: 382.4346232
• Monoisotopic Mass: 382.19173761
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H23FN6O/c1-28-16-4-5-17(18(21)12-16)19-15(13-24-25-19)14-26-8-3-9-27(11-10-26)20-22-6-2-7-23-20/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,24,25)
• InChIKey: NEPUEZROTUMXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208103
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.40239957
• LogD (pH = 7.4): 2.1556084
• Log P: 2.7904081
• Molar Refractivity: 107.7562 cm^3
• Polarizability: 41.045513 Å^3
• Polar Surface Area: 70.17 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: 2.31
• LOG S: -3.85
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 4