N-[phenyl(pyridin-4-yl)methyl]-5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 856086
• Molecular Formular: C27H24N6OS
• Molecular Mass: 480.58406
• Monoisotopic Mass: 480.17323042
• SMILES: n1(c(c(C(=O)NC(c2ccncc2)c2ccccc2)cn1)C(C)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: CC(c1c(cnn1c1nccc(n1)c1cccs1)C(=O)NC(c1ccncc1)c1ccccc1)C
• InChI: InChI=1S/C27H24N6OS/c1-18(2)25-21(17-30-33(25)27-29-15-12-22(31-27)23-9-6-16-35-23)26(34)32-24(19-7-4-3-5-8-19)20-10-13-28-14-11-20/h3-18,24H,1-2H3,(H,32,34)
• InChIKey: FWUDBQBLVCEOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[phenyl(pyridin-4-yl)methyl]-5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-[phenyl(pyridin-4-yl)methyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: 5-isopropyl-N-[phenyl(4-pyridinyl)methyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.514564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9706883
• LogD (pH = 7.4): 5.0754147
• Log P: 5.0769777
• Molar Refractivity: 137.543 cm^3
• Polarizability: 52.982674 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.17
• LOG S: -7.6
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6