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

• ChemBase ID: 741196
• Molecular Formular: C23H25N5O4
• Molecular Mass: 435.4757
• Monoisotopic Mass: 435.19065431
• SMILES: n1(c(c(cn1)C(=O)NCCC(=O)OCC)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C23H25N5O4/c1-3-32-20(29)11-13-24-22(30)17-14-26-28(21(17)15-8-9-15)23-25-12-10-18(27-23)16-6-4-5-7-19(16)31-2/h4-7,10,12,14-15H,3,8-9,11,13H2,1-2H3,(H,24,30)
• InChIKey: KLFRFMNCWGDJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 108.23 Å^2
• Rotatable Bonds: 7
• H Acceptors: 8
• H Donor: 1
• Log P: 2.08
• LOG S: -6.26

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 13.484584
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6050825
• LogD (pH = 7.4): 2.605089
• Log P: 2.6050894
• Molar Refractivity: 118.8773 cm^3
• Polarizability: 45.96698 Å^3
• Polar Surface Area: 108.23 Å^2