N-cycloheptyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 791746
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1[nH]nc(n1)CCc1ccccc1)NC1CCCCCC1
• InChI: InChI=1S/C18H24N4O/c23-18(19-15-10-6-1-2-7-11-15)17-20-16(21-22-17)13-12-14-8-4-3-5-9-14/h3-5,8-9,15H,1-2,6-7,10-13H2,(H,19,23)(H,20,21,22)
• InChIKey: SGVIDHMSIAHLTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-cycloheptyl-5-(2-phenylethyl)-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-cycloheptyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.096612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8897653
• LogD (pH = 7.4): 3.445508
• Log P: 3.9003143
• Molar Refractivity: 91.9343 cm^3
• Polarizability: 34.382427 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.78
• LOG S: -4.71
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5