1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 749436
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: N1(C(=O)Cn2nc(cc2)C)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)Cn1ccc(n1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N6O2/c1-15-8-12-24(23-15)14-19(27)25-10-3-7-18(25)20(28)22-16-5-2-6-17(13-16)26-11-4-9-21-26/h2,4-6,8-9,11-13,18H,3,7,10,14H2,1H3,(H,22,28)
• InChIKey: DWIYOZUUENIJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[2-(3-methylpyrazol-1-yl)acetyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2657835
• LogD (pH = 7.4): 1.2667137
• Log P: 1.2667264
• Molar Refractivity: 117.263 cm^3
• Polarizability: 40.14318 Å^3
• Polar Surface Area: 85.05 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: 2.32
• LOG S: -5.06
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5