4-chloro-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(1H-pyrrol-1-yl)benzamide

• ChemBase ID: 314453
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: c1(n(cnn1)CC)CN(C(=O)c1cc(n2cccc2)c(cc1)Cl)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1ccc(c(c1)n1cccc1)Cl)C
• InChI: InChI=1S/C17H18ClN5O/c1-3-22-12-19-20-16(22)11-21(2)17(24)13-6-7-14(18)15(10-13)23-8-4-5-9-23/h4-10,12H,3,11H2,1-2H3
• InChIKey: SXORQHZWFHHMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(1H-pyrrol-1-yl)benzamide
• IUPAC Traditional name: 4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(pyrrol-1-yl)benzamide
• Synonyms: 4-chloro-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(1H-pyrrol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.135885
• LogD (pH = 7.4): 2.136002
• Log P: 2.1360035
• Molar Refractivity: 106.2429 cm^3
• Polarizability: 35.843014 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -3.34
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5