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

• ChemBase ID: 792040
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1(c2ncc(C(=O)NCCN3CC(CC3)c3ccccc3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H22N6O/c27-20(17-6-7-19(22-12-17)26-14-23-24-15-26)21-9-11-25-10-8-18(13-25)16-4-2-1-3-5-16/h1-7,12,14-15,18H,8-11,13H2,(H,21,27)
• InChIKey: ASGPETYEOHAWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.401389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5977786
• LogD (pH = 7.4): 0.17208259
• Log P: 1.1502789
• Molar Refractivity: 116.481 cm^3
• Polarizability: 39.16521 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.49
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6