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

• ChemBase ID: 563429
• Molecular Formular: C22H21N5O3S
• Molecular Mass: 435.49884
• Monoisotopic Mass: 435.13651056
• SMILES: n1(c(c(cn1)C(=O)NCc1c(cc(cc1)OC)OC)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1cnn(c1C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C22H21N5O3S/c1-14-17(21(28)24-12-15-6-7-16(29-2)11-19(15)30-3)13-25-27(14)22-23-9-8-18(26-22)20-5-4-10-31-20/h4-11,13H,12H2,1-3H3,(H,24,28)
• InChIKey: KIKGVGBZDAEWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.7
• LOG S: -6.07
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.3075628
• LogD (pH = 7.4): 3.3075716
• Log P: 3.307572
• Molar Refractivity: 119.3479 cm^3
• Polarizability: 45.652332 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.52617
• H Acceptors: 6