4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[2-(1H-pyrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 503370
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1c(n2nccc2)cccc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)Nc1ccccc1n1cccn1
• InChI: InChI=1S/C19H25N5O3/c25-18-14-27-13-17(18)22-8-4-9-23(12-11-22)19(26)21-15-5-1-2-6-16(15)24-10-3-7-20-24/h1-3,5-7,10,17-18,25H,4,8-9,11-14H2,(H,21,26)/t17-,18-/m0/s1
• InChIKey: BGTRCGLTVAIRLK-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[2-(1H-pyrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[2-(pyrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: 4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-[2-(1H-pyrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3143483
• LogD (pH = 7.4): 0.25372282
• Log P: 0.5285923
• Molar Refractivity: 103.3755 cm^3
• Polarizability: 39.54738 Å^3
• Polar Surface Area: 82.86 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: 1.53
• LOG S: -3.21
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3