N-(4-chloro-3-methylphenyl)-2-{[3-(1H-1,2,4-triazol-1-yl)propyl]amino}acetamide

• ChemBase ID: 528104
• Molecular Formular: C14H18ClN5O
• Molecular Mass: 307.77862
• Monoisotopic Mass: 307.1199879
• SMILES: n1cnn(c1)CCCNCC(=O)Nc1cc(c(cc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNCCCn1cncn1
• InChI: InChI=1S/C14H18ClN5O/c1-11-7-12(3-4-13(11)15)19-14(21)8-16-5-2-6-20-10-17-9-18-20/h3-4,7,9-10,16H,2,5-6,8H2,1H3,(H,19,21)
• InChIKey: JEYPBEUAVHLSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-methylphenyl)-2-{[3-(1H-1,2,4-triazol-1-yl)propyl]amino}acetamide
• IUPAC Traditional name: N-(4-chloro-3-methylphenyl)-2-{[3-(1,2,4-triazol-1-yl)propyl]amino}acetamide
• Synonyms: N-(4-chloro-3-methylphenyl)-2-{[3-(1H-1,2,4-triazol-1-yl)propyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.475635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4106797
• LogD (pH = 7.4): 0.23976363
• Log P: 1.4398938
• Molar Refractivity: 95.9332 cm^3
• Polarizability: 31.355776 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: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.34
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7