3-(dimethylamino)-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 632037
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: CN(C1CCN(C1)C(=O)Nc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C15H20N6O/c1-19(2)14-7-8-20(9-14)15(22)18-12-3-5-13(6-4-12)21-11-16-10-17-21/h3-6,10-11,14H,7-9H2,1-2H3,(H,18,22)
• InChIKey: AQMVYBRXMFVVIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-(dimethylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 3-(dimethylamino)-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.404447
• LogD (pH = 7.4): -0.7334793
• Log P: 0.690908
• Molar Refractivity: 87.5126 cm^3
• Polarizability: 32.540844 Å^3
• Polar Surface Area: 66.29 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: -0.34
• LOG S: -2.41
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3