N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide

• ChemBase ID: 744282
• Molecular Formular: C15H19ClN6O
• Molecular Mass: 334.80396
• Monoisotopic Mass: 334.13088694
• SMILES: C(=O)(Nc1c(n2ncnc2)ccc(c1)Cl)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1cc(Cl)ccc1n1ncnc1
• InChI: InChI=1S/C15H19ClN6O/c1-20-5-2-6-21(8-7-20)15(23)19-13-9-12(16)3-4-14(13)22-11-17-10-18-22/h3-4,9-11H,2,5-8H2,1H3,(H,19,23)
• InChIKey: YOGDOXFQHBHMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide
• Synonyms: N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.13927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2195864
• LogD (pH = 7.4): 0.54316777
• Log P: 1.2351856
• Molar Refractivity: 92.6472 cm^3
• Polarizability: 34.426136 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.77
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2