N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 619306
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C19H28N6O2/c1-13-10-21-16(14(2)18(13)27-3)11-22-19(26)17-12-25(24-23-17)9-7-15-6-4-5-8-20-15/h10,12,15,20H,4-9,11H2,1-3H3,(H,22,26)
• InChIKey: WHCUEJOIZJIVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.629868
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6442704
• LogD (pH = 7.4): -1.3301296
• Log P: 1.3593887
• Molar Refractivity: 114.8026 cm^3
• Polarizability: 39.31748 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.01
• LOG S: -2.78
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 7