N-[(3S,4R)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 655055
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCc1n(cnn1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCc1nncn1C
• InChI: InChI=1S/C19H25N5O2/c1-13-4-6-15(7-5-13)16-10-24(11-17(16)21-14(2)25)19(26)9-8-18-22-20-12-23(18)3/h4-7,12,16-17H,8-11H2,1-3H3,(H,21,25)/t16-,17+/m0/s1
• InChIKey: SGJZCFNUFWNIBR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19722322
• LogD (pH = 7.4): -0.19705142
• Log P: -0.19704923
• Molar Refractivity: 100.5881 cm^3
• Polarizability: 37.65867 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.43
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5