N-[1-(methylcarbamoyl)cyclohexyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 554368
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1(c2cc(C(=O)NC3(C(=O)NC)CCCCC3)ccc2)cnnc1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H21N5O2/c1-18-16(24)17(8-3-2-4-9-17)21-15(23)13-6-5-7-14(10-13)22-11-19-20-12-22/h5-7,10-12H,2-4,8-9H2,1H3,(H,18,24)(H,21,23)
• InChIKey: OOPMSLRJYVEKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(methylcarbamoyl)cyclohexyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[1-(methylcarbamoyl)cyclohexyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-{1-[(methylamino)carbonyl]cyclohexyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.959163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7722736
• LogD (pH = 7.4): 0.7724077
• Log P: 0.77240944
• Molar Refractivity: 102.0552 cm^3
• Polarizability: 34.589493 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -1.91
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4