N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 749938
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)c1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H19N5O2/c1-14-5-2-8-17(24)23(14)10-4-9-19-18(25)15-6-3-7-16(11-15)22-12-20-21-13-22/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,19,25)
• InChIKey: PZJADIJBVKXMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1811845
• LogD (pH = 7.4): 0.18131876
• Log P: 0.18132047
• Molar Refractivity: 109.8552 cm^3
• Polarizability: 35.940308 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.21
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6