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

• ChemBase ID: 572263
• Molecular Formular: C26H23N5O3
• Molecular Mass: 453.49252
• Monoisotopic Mass: 453.18008962
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccccc1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCCc1ccccc1
• InChI: InChI=1S/C26H23N5O3/c32-25(27-12-10-17-4-2-1-3-5-17)20-15-29-31(24(20)18-6-7-18)26-28-13-11-21(30-26)19-8-9-22-23(14-19)34-16-33-22/h1-5,8-9,11,13-15,18H,6-7,10,12,16H2,(H,27,32)
• InChIKey: AUCFHBJKHKHCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.487331
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.1814237
• LogD (pH = 7.4): 4.18143
• Log P: 4.1814303
• Molar Refractivity: 127.2469 cm^3
• Polarizability: 49.19856 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.48
• LOG S: -6.77
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 7