N'-cycloheptyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanediamide

• ChemBase ID: 532932
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: n1[nH]c(cc1CNC(=O)CCC(=O)NC1CCCCCC1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C17H28N4O3/c1-24-12-15-10-14(20-21-15)11-18-16(22)8-9-17(23)19-13-6-4-2-3-5-7-13/h10,13H,2-9,11-12H2,1H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: RQZHFCGEUGAENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cycloheptyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanediamide
• IUPAC Traditional name: N'-cycloheptyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}succinamide
• Synonyms: N-cycloheptyl-N'-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.778841
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.58469146
• LogD (pH = 7.4): 0.5847118
• Log P: 0.58472997
• Molar Refractivity: 91.8124 cm^3
• Polarizability: 35.32602 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.94
• LOG S: -2.45
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 8