N'-cycloheptyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]butanediamide

• ChemBase ID: 541484
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1(ncc(c1)CCNC(=O)CCC(=O)NC1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(CCC(=O)NC1CCCCCC1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-21(12-13-22(28)25-19-8-4-1-2-5-9-19)23-15-14-18-16-24-26(17-18)20-10-6-3-7-11-20/h3,6-7,10-11,16-17,19H,1-2,4-5,8-9,12-15H2,(H,23,27)(H,25,28)
• InChIKey: BSNYCMDCZXQVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cycloheptyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]butanediamide
• IUPAC Traditional name: N'-cycloheptyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]succinamide
• Synonyms: N-cycloheptyl-N'-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7777362
• LogD (pH = 7.4): 2.7777755
• Log P: 2.777776
• Molar Refractivity: 110.3193 cm^3
• Polarizability: 43.031742 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -4.61
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8