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

• ChemBase ID: 738784
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1(c2cc(C(=O)N([C@@H]3CN(CC3)Cc3ccccc3)C)ccn2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccnc(c1)n1cnnc1)[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-24(18-8-10-25(13-18)12-16-5-3-2-4-6-16)20(27)17-7-9-21-19(11-17)26-14-22-23-15-26/h2-7,9,11,14-15,18H,8,10,12-13H2,1H3/t18-/m0/s1
• InChIKey: KDPVCADIWXCMSM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]-N-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3S)-1-benzylpyrrolidin-3-yl]-N-methyl-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-[(3S)-1-benzylpyrrolidin-3-yl]-N-methyl-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5253166
• LogD (pH = 7.4): 0.24875212
• Log P: 1.1420556
• Molar Refractivity: 116.4493 cm^3
• Polarizability: 39.24021 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.03
• LOG S: -3.13
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5