N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 417932
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1(c(nnc1)CNC(=O)c1c(NCC=C)cccc1)C1CCCCC1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H25N5O/c1-2-12-20-17-11-7-6-10-16(17)19(25)21-13-18-23-22-14-24(18)15-8-4-3-5-9-15/h2,6-7,10-11,14-15,20H,1,3-5,8-9,12-13H2,(H,21,25)
• InChIKey: KWANHDROCNYPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.160011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6425793
• LogD (pH = 7.4): 2.6432462
• Log P: 2.6432545
• Molar Refractivity: 102.4111 cm^3
• Polarizability: 37.19258 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.81
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7