(3R,4S)-4-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase ID: 557282
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O)n1cccn1
• InChI: InChI=1S/C19H25FN4O2/c20-16-3-4-17(24-8-1-5-21-24)15(11-16)12-22-6-2-7-23(10-9-22)18-13-26-14-19(18)25/h1,3-5,8,11,18-19,25H,2,6-7,9-10,12-14H2/t18-,19-/m0/s1
• InChIKey: DFYDJTFCPMEKRF-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-(4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• Synonyms: (3R*,4S*)-4-{4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7946352
• LogD (pH = 7.4): -0.01817853
• Log P: 1.261174
• Molar Refractivity: 98.8015 cm^3
• Polarizability: 38.383743 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -2.21
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4