1-benzyl-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 420392
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)cn(nc1)Cc1ccccc1
• Canonical SMILES: CN(C(=O)c1cnn(c1)Cc1ccccc1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H21N5O/c1-25(15-19-9-5-10-21(13-19)27-12-6-11-23-27)22(28)20-14-24-26(17-20)16-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3
• InChIKey: JAYUJZUMRSXPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2337942
• LogD (pH = 7.4): 3.2338622
• Log P: 3.233863
• Molar Refractivity: 121.4201 cm^3
• Polarizability: 41.686047 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -3.69
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6