5-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase ID: 327878
• Molecular Formular: C20H31N5O3
• Molecular Mass: 389.49184
• Monoisotopic Mass: 389.24268988
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(C(=O)CCn2nc(cc2)C)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)CCn1ccc(n1)C)C
• InChI: InChI=1S/C20H31N5O3/c1-14(2)4-9-20(18(27)21-19(28)22-20)16-6-10-24(11-7-16)17(26)8-13-25-12-5-15(3)23-25/h5,12,14,16H,4,6-11,13H2,1-3H3,(H2,21,22,27,28)
• InChIKey: IYWKNJKGYFWYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-methylbutyl)-5-{1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-(3-methylbutyl)-5-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.182106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0772157
• LogD (pH = 7.4): 1.0775775
• Log P: 1.0782995
• Molar Refractivity: 116.0128 cm^3
• Polarizability: 40.577312 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.04
• LOG S: -4.44
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6