1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 556119
• Molecular Formular: C25H20FN5O3
• Molecular Mass: 457.4564032
• Monoisotopic Mass: 457.15501775
• SMILES: n1(c(c(cn1)C(=O)NCc1cc(F)ccc1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H20FN5O3/c26-18-3-1-2-15(10-18)12-28-24(32)19-13-29-31(23(19)16-4-5-16)25-27-9-8-20(30-25)17-6-7-21-22(11-17)34-14-33-21/h1-3,6-11,13,16H,4-5,12,14H2,(H,28,32)
• InChIKey: PUXAVOPSEFYRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-fluorophenyl)methyl]pyrazole-4-carboxamide
• Synonyms: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-(3-fluorobenzyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.431442
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0354643
• LogD (pH = 7.4): 4.035471
• Log P: 4.035471
• Molar Refractivity: 122.7083 cm^3
• Polarizability: 47.028023 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.5
• LOG S: -6.68
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6