N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 779115
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H19N5O2/c1-11-10-12(2)19-17(24)15(11)16(23)18-8-5-9-22-14-7-4-3-6-13(14)20-21-22/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: UJOCWENNGJJDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77966
• LogD (pH = 7.4): 0.77957624
• Log P: 0.77966547
• Molar Refractivity: 103.1101 cm^3
• Polarizability: 35.230606 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.34
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5