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

• ChemBase ID: 606426
• Molecular Formular: C24H25N5O3S
• Molecular Mass: 463.552
• Monoisotopic Mass: 463.16781069
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)COC)C(=O)N(C(c1sccc1)C)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C24H25N5O3S/c1-16(22-10-7-13-33-22)28(2)23(30)18-14-26-29(20(18)15-31-3)24-25-12-11-19(27-24)17-8-5-6-9-21(17)32-4/h5-14,16H,15H2,1-4H3
• InChIKey: MVSRWWTYBONKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8374426
• LogD (pH = 7.4): 3.8374443
• Log P: 3.8374443
• Molar Refractivity: 128.4951 cm^3
• Polarizability: 49.40803 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.62
• LOG S: -4.61
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 6