N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 342202
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n1(cnnc1)c1ccc(C(=O)NCc2c3c(cnc2C)CNCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H20N6O/c1-13-18(17-6-7-20-8-15(17)9-21-13)10-22-19(26)14-2-4-16(5-3-14)25-11-23-24-12-25/h2-5,9,11-12,20H,6-8,10H2,1H3,(H,22,26)
• InChIKey: LMAOEPDKJMDQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.956143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9422958
• LogD (pH = 7.4): -1.4099191
• Log P: 0.0866832
• Molar Refractivity: 111.8025 cm^3
• Polarizability: 37.901688 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.21
• LOG S: -1.93
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4