N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 428373
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: n1(c2ncc(C(=O)N[C@@H]3C[C@H](N(C3)C)C(=O)N(CC)CC)cc2)cnnc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(nc1)n1cnnc1)CC
• InChI: InChI=1S/C18H25N7O2/c1-4-24(5-2)18(27)15-8-14(10-23(15)3)22-17(26)13-6-7-16(19-9-13)25-11-20-21-12-25/h6-7,9,11-12,14-15H,4-5,8,10H2,1-3H3,(H,22,26)/t14-,15+/m1/s1
• InChIKey: TZCMYEUNZCJZIT-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-6-(4H-1,2,4-triazol-4-yl)nicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500013
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.154966
• LogD (pH = 7.4): -0.8762337
• Log P: -0.7621285
• Molar Refractivity: 113.8827 cm^3
• Polarizability: 38.266567 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.96
• LOG S: -2.4
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6