5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 704333
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: n1(c(c(C(=O)NC(CO)(C)C)cn1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: OCC(NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)(C)C
• InChI: InChI=1S/C21H25N5O2S/c1-12-9-15(13(2)29-12)17-7-8-22-20(24-17)26-18(14-5-6-14)16(10-23-26)19(28)25-21(3,4)11-27/h7-10,14,27H,5-6,11H2,1-4H3,(H,25,28)
• InChIKey: FMTZSEXUUFFAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(2-hydroxy-1,1-dimethylethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.653202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.624269
• LogD (pH = 7.4): 3.6242757
• Log P: 3.624276
• Molar Refractivity: 114.6801 cm^3
• Polarizability: 43.63648 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.5
• LOG S: -6.1
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6