N-[4-({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase ID: 719890
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(n(cnn1)CCC)CNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1nncn1CCC
• InChI: InChI=1S/C18H25N5O2/c1-3-5-17(24)21-15-8-6-14(7-9-15)11-18(25)19-12-16-22-20-13-23(16)10-4-2/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,25)(H,21,24)
• InChIKey: CNNOTDILORVZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC Traditional name: N-[4-({[(4-propyl-1,2,4-triazol-3-yl)methyl]carbamoyl}methyl)phenyl]butanamide
• Synonyms: N-[4-(2-oxo-2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}ethyl)phenyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0853195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2321482
• LogD (pH = 7.4): 1.2322644
• Log P: 1.2322668
• Molar Refractivity: 99.4553 cm^3
• Polarizability: 36.604492 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• LOG S: -2.11
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 9