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

• ChemBase ID: 697957
• Molecular Formular: C23H23N5O2S
• Molecular Mass: 433.52602
• Monoisotopic Mass: 433.157246
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H23N5O2S/c1-27(13-11-17-7-4-3-5-8-17)22(29)18-15-25-28(20(18)16-30-2)23-24-12-10-19(26-23)21-9-6-14-31-21/h3-10,12,14-15H,11,13,16H2,1-2H3
• InChIKey: CNIHQMCHAVLBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7314668
• LogD (pH = 7.4): 3.7314682
• Log P: 3.7314682
• Molar Refractivity: 122.3681 cm^3
• Polarizability: 46.89922 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.99
• LOG S: -5.45
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7