N'-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]butanediamide

• ChemBase ID: 388245
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCC(=O)NC1CCCC1)C
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C17H28N4O2/c1-12-10-13(2)21(20-12)14(3)11-18-16(22)8-9-17(23)19-15-6-4-5-7-15/h10,14-15H,4-9,11H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: PDDQFEDCTGWJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]butanediamide
• IUPAC Traditional name: N'-cyclopentyl-N-[2-(3,5-dimethylpyrazol-1-yl)propyl]succinamide
• Synonyms: N-cyclopentyl-N'-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7639843
• LogD (pH = 7.4): 0.766738
• Log P: 0.7667732
• Molar Refractivity: 100.5404 cm^3
• Polarizability: 34.461178 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -2.78
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7