1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 683172
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(c(n(nc1)C)C)CN1C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1cnn(c1C)C)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H26N6O/c1-15-17(13-23-25(15)3)14-26-11-4-5-20(26)21(28)24-18-6-8-19(9-7-18)27-12-10-22-16(27)2/h6-10,12-13,20H,4-5,11,14H2,1-3H3,(H,24,28)
• InChIKey: ZMIBCSYNABSSKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.551134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7385872
• LogD (pH = 7.4): 1.594018
• Log P: 1.9583322
• Molar Refractivity: 132.6911 cm^3
• Polarizability: 42.14239 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.18
• LOG S: -4.39
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5