1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 760771
• Molecular Formular: C21H25N5O3S
• Molecular Mass: 427.5199
• Monoisotopic Mass: 427.16781069
• SMILES: n1(c(c(cn1)C(=O)NCCCSC)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C21H25N5O3S/c1-14-17(20(27)22-9-5-11-30-4)13-24-26(14)21-23-10-8-18(25-21)16-12-15(28-2)6-7-19(16)29-3/h6-8,10,12-13H,5,9,11H2,1-4H3,(H,22,27)
• InChIKey: NGCTZNXWUALGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(methylsulfanyl)propyl]pyrazole-4-carboxamide
• Synonyms: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-N-[3-(methylthio)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590682
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.814178
• LogD (pH = 7.4): 2.8141868
• Log P: 2.814187
• Molar Refractivity: 119.6827 cm^3
• Polarizability: 45.97507 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: 2.32
• LOG S: -5.73
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6