5-cyclopropyl-N-(3-ethoxypropyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 406899
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: n1(c(c(cn1)C(=O)NCCCOCC)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: CCOCCCNC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C21H25N5O2S/c1-3-28-10-5-9-22-20(27)16-13-24-26(19(16)15-7-8-15)21-23-12-14(2)18(25-21)17-6-4-11-29-17/h4,6,11-13,15H,3,5,7-10H2,1-2H3,(H,22,27)
• InChIKey: FWFJGXFFJPGCIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2054174
• LogD (pH = 7.4): 3.2054238
• Log P: 3.2054243
• Molar Refractivity: 114.701 cm^3
• Polarizability: 43.797237 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.97
• LOG S: -6.72
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7