4-(1H-imidazol-1-yl)-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide

• ChemBase ID: 397873
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1ccc(n2cncc2)cc1)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1ccc(cc1)n1cncc1)C
• InChI: InChI=1S/C18H22N6O2/c1-14(17-22-20-13-24(17)9-3-11-26-2)21-18(25)15-4-6-16(7-5-15)23-10-8-19-12-23/h4-8,10,12-14H,3,9,11H2,1-2H3,(H,21,25)
• InChIKey: PNTDSDCNLDBWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
• IUPAC Traditional name: 4-(imidazol-1-yl)-N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}benzamide
• Synonyms: 4-(1H-imidazol-1-yl)-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14058043
• LogD (pH = 7.4): 0.30231887
• Log P: 0.3348691
• Molar Refractivity: 110.3916 cm^3
• Polarizability: 37.44531 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.22
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 8