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

• ChemBase ID: 663871
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C19H24N4O3/c24-18-13-26-12-17(18)22-8-1-9-23(11-10-22)19(25)15-4-2-14(3-5-15)16-6-7-20-21-16/h2-7,17-18,24H,1,8-13H2,(H,20,21)/t17-,18-/m0/s1
• InChIKey: LJSHWSHURBIRSA-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-{4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-{4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepan-1-yl}oxolan-3-ol
• Synonyms: (3R*,4S*)-4-{4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.704266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9779087
• LogD (pH = 7.4): 0.5131438
• Log P: 0.7265089
• Molar Refractivity: 99.0041 cm^3
• Polarizability: 38.869534 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -2.34
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 3