N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 688623
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C(=O)N(Cc2c(ccc(c2)OC)OC)C2CCCC2)c(n[nH]c1)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1c[nH]nc1C)C1CCCC1)OC
• InChI: InChI=1S/C19H25N3O3/c1-13-17(11-20-21-13)19(23)22(15-6-4-5-7-15)12-14-10-16(24-2)8-9-18(14)25-3/h8-11,15H,4-7,12H2,1-3H3,(H,20,21)
• InChIKey: SRFUWOYYLQLQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1H-pyrazole-4-carboxamide
• Synonyms: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-3-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4704237
• LogD (pH = 7.4): 2.4706
• Log P: 2.470625
• Molar Refractivity: 97.1609 cm^3
• Polarizability: 36.692696 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.684794

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -4.5
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6