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

• ChemBase ID: 530891
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: n1(c(c(cn1)C(=O)NCC(O)CC)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: CCC(CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC)O
• InChI: InChI=1S/C22H25N5O3/c1-3-15(28)12-24-21(29)17-13-25-27(20(17)14-8-9-14)22-23-11-10-18(26-22)16-6-4-5-7-19(16)30-2/h4-7,10-11,13-15,28H,3,8-9,12H2,1-2H3,(H,24,29)
• InChIKey: PXKSFWWITAGSSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.440529
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.63638
• LogD (pH = 7.4): 2.6363864
• Log P: 2.6363869
• Molar Refractivity: 113.8107 cm^3
• Polarizability: 43.96907 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.5
• LOG S: -5.46
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 6