3-cyclopropaneamido-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methylbenzamide

• ChemBase ID: 597877
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: COCCCn1cnnc1CNC(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C19H25N5O3/c1-13-4-5-15(10-16(13)22-19(26)14-6-7-14)18(25)20-11-17-23-21-12-24(17)8-3-9-27-2/h4-5,10,12,14H,3,6-9,11H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: HLQASJUIONXMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropaneamido-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methylbenzamide
• IUPAC Traditional name: 3-cyclopropaneamido-N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-4-methylbenzamide
• Synonyms: 3-[(cyclopropylcarbonyl)amino]-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748432
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5337499
• LogD (pH = 7.4): 0.53386664
• Log P: 0.5338683
• Molar Refractivity: 105.2527 cm^3
• Polarizability: 38.15204 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.94
• LOG S: -2.41
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9