(3R,4S)-4-{4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase ID: 566453
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C20H26N4O4/c1-27-15-5-3-14(4-6-15)16-11-17(22-21-16)20(26)24-8-2-7-23(9-10-24)18-12-28-13-19(18)25/h3-6,11,18-19,25H,2,7-10,12-13H2,1H3,(H,21,22)/t18-,19-/m0/s1
• InChIKey: ZVKRVAJKRGNTOO-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-{4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-{4-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-1,4-diazepan-1-yl}oxolan-3-ol
• Synonyms: (3R*,4S*)-4-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepan-1-yl)tetrahydro-3-furanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.43188
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1299802
• LogD (pH = 7.4): 0.30385727
• Log P: 0.48883876
• Molar Refractivity: 105.3448 cm^3
• Polarizability: 41.40095 Å^3
• Polar Surface Area: 90.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.35
• LOG S: -3.63
• Polar Surface Area: 90.92 Å^2
• Rotatable Bonds: 4