N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 602547
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: n1(c2ncc(C(=O)N[C@@H]3c4c(CCC3)cccc4)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C18H17N5O/c24-18(14-8-9-17(19-10-14)23-11-20-21-12-23)22-16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-12,16H,3,5,7H2,(H,22,24)/t16-/m0/s1
• InChIKey: CGHAOFJEIXIVBX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9399103
• LogD (pH = 7.4): 1.9403208
• Log P: 1.9403261
• Molar Refractivity: 103.1487 cm^3
• Polarizability: 33.95408 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.15
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3