(1R,2S)-N-butyl-2-{3-oxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepine-6-carbonyl}cyclohexane-1-carboxamide

• ChemBase ID: 678618
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c12c(=O)[nH][nH]c1CCN(C(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1)CC2
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2c(CC1)[nH][nH]c2=O
• InChI: InChI=1S/C19H30N4O3/c1-2-3-10-20-17(24)13-6-4-5-7-14(13)19(26)23-11-8-15-16(9-12-23)21-22-18(15)25/h13-14H,2-12H2,1H3,(H,20,24)(H2,21,22,25)/t13-,14+/m1/s1
• InChIKey: OBOWHGREIYKVCM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N-butyl-2-{3-oxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepine-6-carbonyl}cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-N-butyl-2-{3-oxo-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepine-6-carbonyl}cyclohexane-1-carboxamide
• Synonyms: (1R*,2S*)-N-butyl-2-[(3-oxo-2,3,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-6(1H)-yl)carbonyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123724
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.34282726
• LogD (pH = 7.4): 0.34275797
• Log P: 0.3428307
• Molar Refractivity: 110.5279 cm^3
• Polarizability: 38.093582 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.87
• LOG S: -3.44
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 5