N-[(3,4-dimethoxyphenyl)methyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 396448
• Molecular Formular: C23H23N5O4S
• Molecular Mass: 465.52482
• Monoisotopic Mass: 465.14707524
• SMILES: n1(c(c(cn1)C(=O)NCc1cc(c(cc1)OC)OC)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H23N5O4S/c1-30-14-18-16(22(29)25-12-15-6-7-19(31-2)20(11-15)32-3)13-26-28(18)23-24-9-8-17(27-23)21-5-4-10-33-21/h4-11,13H,12,14H2,1-3H3,(H,25,29)
• InChIKey: JAOFGECPLQDJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: N-(3,4-dimethoxybenzyl)-5-(methoxymethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.016373
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.903787
• LogD (pH = 7.4): 2.9037876
• Log P: 2.9037886
• Molar Refractivity: 125.6428 cm^3
• Polarizability: 48.273285 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.63
• LOG S: -5.58
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 6