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

• ChemBase ID: 587084
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-29-20-9-7-19(8-10-20)21-13-22(26-25-21)23(28)24-14-18-11-12-27(16-18)15-17-5-3-2-4-6-17/h2-10,13,18H,11-12,14-16H2,1H3,(H,24,28)(H,25,26)
• InChIKey: LLNBSDQHYHPTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.618047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29113775
• LogD (pH = 7.4): 1.2503744
• Log P: 2.4773746
• Molar Refractivity: 115.0073 cm^3
• Polarizability: 44.89771 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -3.76
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7