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

• ChemBase ID: 435209
• Molecular Formular: C24H25N5O2S
• Molecular Mass: 447.5526
• Monoisotopic Mass: 447.17289607
• SMILES: n1(c(c(cn1)C(=O)NCc1ccc(cc1)C)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C24H25N5O2S/c1-15-5-7-18(8-6-15)12-26-23(30)20-13-27-29(22(20)14-31-4)24-25-10-9-21(28-24)19-11-16(2)32-17(19)3/h5-11,13H,12,14H2,1-4H3,(H,26,30)
• InChIKey: CURRUOVJNQALJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• Synonyms: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-(4-methylbenzyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 5.0275664
• LogD (pH = 7.4): 5.027567
• Log P: 5.027568
• Molar Refractivity: 128.0861 cm^3
• Polarizability: 48.491886 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 13.028104
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.95
• LOG S: -7.08
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1