N-[4-(1H-pyrazol-5-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 608176
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C20H20N4O/c25-20(18-4-2-1-3-17(18)15-9-11-21-13-15)23-16-7-5-14(6-8-16)19-10-12-22-24-19/h1-8,10,12,15,21H,9,11,13H2,(H,22,24)(H,23,25)
• InChIKey: YFGJYRDNGZBSQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-pyrazol-5-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[4-(2H-pyrazol-3-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[4-(1H-pyrazol-5-yl)phenyl]-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 101.0356 cm^3
• Polarizability: 38.804203 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.113693
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5596202
• LogD (pH = 7.4): -0.18734264
• Log P: 2.5246344

供应商提供(Chembridge)

• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 3
• Log P: 2.38
• LOG S: -3.66