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

• ChemBase ID: 389676
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)Nc1c(c(c2n(cnn2)C)ccc1)C
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C20H22N6O/c1-14-15(19-24-22-13-25(19)2)7-5-9-16(14)23-20(27)26-12-6-10-18(26)17-8-3-4-11-21-17/h3-5,7-9,11,13,18H,6,10,12H2,1-2H3,(H,23,27)
• InChIKey: JWOXMECXVGDDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.276369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.199186
• LogD (pH = 7.4): 2.2135482
• Log P: 2.213735
• Molar Refractivity: 116.8214 cm^3
• Polarizability: 39.559372 Å^3
• Polar Surface Area: 75.94 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: 1.59
• LOG S: -1.9
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3