N-cyclohexyl-4-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)butanamide

• ChemBase ID: 578098
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N(C(=O)CCCc1c[nH]nc1)(Cc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H26N4O/c24-19(10-4-6-16-13-21-22-14-16)23(18-8-2-1-3-9-18)15-17-7-5-11-20-12-17/h5,7,11-14,18H,1-4,6,8-10,15H2,(H,21,22)
• InChIKey: DDTJWNIBODMUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)butanamide
• IUPAC Traditional name: N-cyclohexyl-4-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)butanamide
• Synonyms: N-cyclohexyl-4-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6783886
• LogD (pH = 7.4): 2.7497847
• Log P: 2.750796
• Molar Refractivity: 95.3405 cm^3
• Polarizability: 36.56279 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -2.26
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7