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

• ChemBase ID: 627421
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-28-19-9-7-17(8-10-19)20-13-21(25-24-20)22(27)23-18-11-12-26(15-18)14-16-5-3-2-4-6-16/h2-10,13,18H,11-12,14-15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: KIZOFHZTVPFAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.470402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37696096
• LogD (pH = 7.4): 2.1368275
• Log P: 2.6703193
• Molar Refractivity: 110.0237 cm^3
• Polarizability: 43.052757 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -3.31
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6