N,N-dimethyl-3-[2-({[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]propanamide

• ChemBase ID: 539597
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: n1(c(nnc1)CCNC(=O)Nc1c(CCC(=O)N(C)C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCCc1nncn1C
• InChI: InChI=1S/C17H24N6O2/c1-22(2)16(24)9-8-13-6-4-5-7-14(13)20-17(25)18-11-10-15-21-19-12-23(15)3/h4-7,12H,8-11H2,1-3H3,(H2,18,20,25)
• InChIKey: BJSOXHDHMXIRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[2-({[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]propanamide
• IUPAC Traditional name: N,N-dimethyl-3-[2-({[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]propanamide
• Synonyms: N,N-dimethyl-3-{2-[({[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}carbonyl)amino]phenyl}propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -2.89
• Polar Surface Area: 92.15 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.288823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0030490828
• LogD (pH = 7.4): 0.003217192
• Log P: 0.0032198753
• Molar Refractivity: 98.7253 cm^3
• Polarizability: 35.917152 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7