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

• ChemBase ID: 522436
• Molecular Formular: C23H25N5O4
• Molecular Mass: 435.4757
• Monoisotopic Mass: 435.19065431
• SMILES: n1(c(c(cn1)C(=O)NCCCOCC)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: CCOCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N5O4/c1-2-30-11-3-9-24-22(29)17-13-26-28(21(17)15-4-5-15)23-25-10-8-18(27-23)16-6-7-19-20(12-16)32-14-31-19/h6-8,10,12-13,15H,2-5,9,11,14H2,1H3,(H,24,29)
• InChIKey: VHLRTOWZMSRORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490715
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5380814
• LogD (pH = 7.4): 2.5380878
• Log P: 2.5380883
• Molar Refractivity: 118.5368 cm^3
• Polarizability: 45.836838 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.29
• LOG S: -5.72
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 7