N-cyclohexyl-3-(pyridin-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 370050
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)cc(n[nH]1)c1ncccc1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C21H23N5O/c27-21(20-14-19(24-25-20)18-11-5-7-13-23-18)26(17-9-2-1-3-10-17)15-16-8-4-6-12-22-16/h4-8,11-14,17H,1-3,9-10,15H2,(H,24,25)
• InChIKey: PVBODVZSAOHLFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-(pyridin-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-cyclohexyl-5-(pyridin-2-yl)-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-cyclohexyl-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -1.59
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.0663378
• LogD (pH = 7.4): 3.0681527
• Log P: 3.0842202
• Molar Refractivity: 103.6777 cm^3
• Polarizability: 40.899914 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.818942
• H Acceptors: 4