N-(1-cyanocyclohexyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 397403
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: C(=O)(NC1(C#N)CCCCC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: N#CC1(CCCCC1)NC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H20N4O/c19-14-18(8-2-1-3-9-18)21-17(23)16-7-4-6-15(12-16)13-22-11-5-10-20-22/h4-7,10-12H,1-3,8-9,13H2,(H,21,23)
• InChIKey: KKCBZNQFPZFCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyanocyclohexyl)-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-(1-cyanocyclohexyl)-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-(1-cyanocyclohexyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.595218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7631218
• LogD (pH = 7.4): 2.7632437
• Log P: 2.763245
• Molar Refractivity: 99.667 cm^3
• Polarizability: 33.325542 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.46
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 4