5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 582324
• Molecular Formular: C22H25N5O2S
• Molecular Mass: 423.5312
• Monoisotopic Mass: 423.17289607
• SMILES: n1(c(c(cn1)C(=O)NCCCSC)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C22H25N5O2S/c1-29-19-7-4-3-6-16(19)18-10-12-24-22(26-18)27-20(15-8-9-15)17(14-25-27)21(28)23-11-5-13-30-2/h3-4,6-7,10,12,14-15H,5,8-9,11,13H2,1-2H3,(H,23,28)
• InChIKey: UIIJBZPGHICKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.491479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3956208
• LogD (pH = 7.4): 3.3956273
• Log P: 3.3956277
• Molar Refractivity: 120.4129 cm^3
• Polarizability: 46.40749 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.42
• LOG S: -6.59
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7