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

• ChemBase ID: 356584
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2cc(Cn3nccc3)ccc2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H28N4O2/c25-20-16-26-15-19(20)23-8-3-7-22(10-11-23)13-17-4-1-5-18(12-17)14-24-9-2-6-21-24/h1-2,4-6,9,12,19-20,25H,3,7-8,10-11,13-16H2/t19-,20-/m0/s1
• InChIKey: YWYCOUDBFIUOCM-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744368
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0264845
• LogD (pH = 7.4): -0.2950275
• Log P: 1.1849867
• Molar Refractivity: 113.7394 cm^3
• Polarizability: 39.808334 Å^3
• Polar Surface Area: 53.76 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: 1.24
• LOG S: -1.85
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 5