ethyl 3-({1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazol-4-yl}formamido)propanoate

• ChemBase ID: 778786
• Molecular Formular: C23H23N5O5
• Molecular Mass: 449.45922
• Monoisotopic Mass: 449.16991886
• SMILES: n1(c(c(cn1)C(=O)NCCC(=O)OCC)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23N5O5/c1-2-31-20(29)8-10-24-22(30)16-12-26-28(21(16)14-3-4-14)23-25-9-7-17(27-23)15-5-6-18-19(11-15)33-13-32-18/h5-7,9,11-12,14H,2-4,8,10,13H2,1H3,(H,24,30)
• InChIKey: NKLINOVXUGUKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-({1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazol-4-yl}formamido)propanoate
• IUPAC Traditional name: ethyl 3-({1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazol-4-yl}formamido)propanoate
• Synonyms: ethyl N-({1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-1H-pyrazol-4-yl}carbonyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.484584
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3859873
• LogD (pH = 7.4): 2.3859937
• Log P: 2.3859942
• Molar Refractivity: 118.181 cm^3
• Polarizability: 45.93681 Å^3
• Polar Surface Area: 117.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 2.25
• LOG S: -5.78
• Polar Surface Area: 117.46 Å^2
• Rotatable Bonds: 7