3-cyclohexyl-N-(1-cyclopropanecarbonylazepan-3-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 502486
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(C(=O)NC2CN(C(=O)C3CC3)CCCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(N1CCCCC(C1)NC(=O)c1c[nH]nc1C1CCCCC1)C1CC1
• InChI: InChI=1S/C20H30N4O2/c25-19(17-12-21-23-18(17)14-6-2-1-3-7-14)22-16-8-4-5-11-24(13-16)20(26)15-9-10-15/h12,14-16H,1-11,13H2,(H,21,23)(H,22,25)
• InChIKey: KYZWUHBAVMLIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-(1-cyclopropanecarbonylazepan-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-(1-cyclopropanecarbonylazepan-3-yl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[1-(cyclopropylcarbonyl)azepan-3-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.13
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 2.71

JChem

• Molar Refractivity: 101.0159 cm^3
• Polarizability: 38.398876 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.313924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5319686
• LogD (pH = 7.4): 2.5315602
• Log P: 2.5320868