N-benzyl-5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 399216
• Molecular Formular: C24H23N5O3
• Molecular Mass: 429.47112
• Monoisotopic Mass: 429.18008962
• SMILES: n1(c(c(cn1)C(=O)NCc1ccccc1)COC)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H23N5O3/c1-31-16-21-19(23(30)26-14-17-8-4-3-5-9-17)15-27-29(21)24-25-13-12-20(28-24)18-10-6-7-11-22(18)32-2/h3-13,15H,14,16H2,1-2H3,(H,26,30)
• InChIKey: FJIIGCYXWRSMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: N-benzyl-5-(methoxymethyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.012064
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.28431
• LogD (pH = 7.4): 3.2843108
• Log P: 3.2843118
• Molar Refractivity: 122.2897 cm^3
• Polarizability: 47.069275 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.55
• LOG S: -5.47
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6