N-(1-benzylpyrrolidin-3-yl)-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 823838
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-16-7-9-18(10-8-16)20-13-21(25-24-20)22(27)23-19-11-12-26(15-19)14-17-5-3-2-4-6-17/h2-10,13,19H,11-12,14-15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: ZOHXQZUDDGXNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.098143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1256481
• LogD (pH = 7.4): 2.8755443
• Log P: 3.2410848
• Molar Refractivity: 108.6017 cm^3
• Polarizability: 42.3208 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -3.75
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5