2-(4-chloro-1H-pyrazol-1-yl)-N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]acetamide

• ChemBase ID: 350823
• Molecular Formular: C16H25ClN4O
• Molecular Mass: 324.8489
• Monoisotopic Mass: 324.17168912
• SMILES: n1(ncc(c1)Cl)CC(=O)N[C@@H]1[C@H](NC2CCCCCC2)CC1
• Canonical SMILES: O=C(Cn1ncc(c1)Cl)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C16H25ClN4O/c17-12-9-18-21(10-12)11-16(22)20-15-8-7-14(15)19-13-5-3-1-2-4-6-13/h9-10,13-15,19H,1-8,11H2,(H,20,22)/t14-,15+/m1/s1
• InChIKey: OMHAMTAPKQLDHY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)-N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]acetamide
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)-N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]acetamide
• Synonyms: 2-(4-chloro-1H-pyrazol-1-yl)-N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.519702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9152481
• LogD (pH = 7.4): -0.2258585
• Log P: 2.3046348
• Molar Refractivity: 97.7907 cm^3
• Polarizability: 34.26736 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -3.5
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5