1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 638512
• Molecular Formular: C25H27N5O3S
• Molecular Mass: 477.57858
• Monoisotopic Mass: 477.18346075
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccc(cc1)OC)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C25H27N5O3S/c1-16-13-20(17(2)34-16)22-10-12-27-25(29-22)30-23(15-32-3)21(14-28-30)24(31)26-11-9-18-5-7-19(33-4)8-6-18/h5-8,10,12-14H,9,11,15H2,1-4H3,(H,26,31)
• InChIKey: BVYNWGJZVVQBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazole-4-carboxamide
• Synonyms: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0377655
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.645135
• LogD (pH = 7.4): 4.6451354
• Log P: 4.6451364
• Molar Refractivity: 134.2631 cm^3
• Polarizability: 51.09276 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.5
• LOG S: -6.8
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 7