N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(6-methylpyridine-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 571878
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1(C(=O)c2nc(ccc2)C)C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC1C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H23N5O2/c1-15-5-3-6-19(24-15)22(29)27-13-4-7-20(27)21(28)25-17-8-10-18(11-9-17)26-14-12-23-16(26)2/h3,5-6,8-12,14,20H,4,7,13H2,1-2H3,(H,25,28)
• InChIKey: PHQJWRZGBCTXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(6-methylpyridine-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(2-methylimidazol-1-yl)phenyl]-1-(6-methylpyridine-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(6-methyl-2-pyridinyl)carbonyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.384638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0347867
• LogD (pH = 7.4): 1.8528384
• Log P: 1.9870545
• Molar Refractivity: 121.0297 cm^3
• Polarizability: 42.151 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -5.71
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4