N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(2H-indazol-2-yl)acetamide

• ChemBase ID: 850263
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1(nc2c(c1)cccc2)CC(=O)NC1CC(=O)N(C1)CC1CCCCC1
• Canonical SMILES: O=C(Cn1cc2c(n1)cccc2)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(14-24-12-16-8-4-5-9-18(16)22-24)21-17-10-20(26)23(13-17)11-15-6-2-1-3-7-15/h4-5,8-9,12,15,17H,1-3,6-7,10-11,13-14H2,(H,21,25)
• InChIKey: KLCGDAWTKAUARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(2H-indazol-2-yl)acetamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(indazol-2-yl)acetamide
• Synonyms: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2-(2H-indazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.0290654
• LogD (pH = 7.4): 2.0290804
• Log P: 2.0290806
• Molar Refractivity: 109.6889 cm^3
• Polarizability: 39.543743 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.363149
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 4.06
• LOG S: -3.6
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1