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

• ChemBase ID: 383097
• Molecular Formular: C17H22ClN5O2
• Molecular Mass: 363.84188
• Monoisotopic Mass: 363.14620265
• SMILES: C(=O)(Nc1cc(C(=O)N(CC)CC)ccc1Cl)C(Cn1ncnc1)C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)C(Cn1ncnc1)C)Cl)CC
• InChI: InChI=1S/C17H22ClN5O2/c1-4-22(5-2)17(25)13-6-7-14(18)15(8-13)21-16(24)12(3)9-23-11-19-10-20-23/h6-8,10-12H,4-5,9H2,1-3H3,(H,21,24)
• InChIKey: VNGOCRTXRDFFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-diethyl-3-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamido]benzamide
• IUPAC Traditional name: 4-chloro-N,N-diethyl-3-[2-methyl-3-(1,2,4-triazol-1-yl)propanamido]benzamide
• Synonyms: 4-chloro-N,N-diethyl-3-{[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.393248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0222816
• LogD (pH = 7.4): 2.0225163
• Log P: 2.0225234
• Molar Refractivity: 110.9451 cm^3
• Polarizability: 36.551327 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.9
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7