N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,8-naphthyridine-2-carboxamide

• ChemBase ID: 719250
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)c2nc3ncccc3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(n1)nccc2)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H18N6O/c24-17(15-8-3-12-2-1-9-18-16(12)22-15)21-13-4-6-14(7-5-13)23-10-19-20-11-23/h1-3,8-11,13-14H,4-7H2,(H,21,24)/t13-,14-
• InChIKey: CLGXYOJQNZWMML-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,8-naphthyridine-2-carboxamide
• IUPAC Traditional name: N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-1,8-naphthyridine-2-carboxamide
• Synonyms: N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,8-naphthyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7472643
• LogD (pH = 7.4): 0.7475252
• Log P: 0.74752855
• Molar Refractivity: 91.5464 cm^3
• Polarizability: 33.992397 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -3.02
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 3