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

• ChemBase ID: 380401
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCc1c3c(cnc1C)CNCC3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H18N6O/c1-10-14(13-4-5-18-7-12(13)8-19-10)9-20-17(24)11-2-3-15-16(6-11)22-23-21-15/h2-3,6,8,18H,4-5,7,9H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: SKQDIWFJTMIMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.131866
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4029038
• LogD (pH = 7.4): -0.9107672
• Log P: -0.39756685
• Molar Refractivity: 91.638 cm^3
• Polarizability: 35.14013 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.66
• LOG S: -0.81
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3