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

• ChemBase ID: 449771
• Molecular Formular: C24H27N5O4
• Molecular Mass: 449.50228
• Monoisotopic Mass: 449.20630437
• SMILES: n1(c(c(cn1)C(=O)NCCCOC(C)C)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: CC(OCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H27N5O4/c1-15(2)31-11-3-9-25-23(30)18-13-27-29(22(18)16-4-5-16)24-26-10-8-19(28-24)17-6-7-20-21(12-17)33-14-32-20/h6-8,10,12-13,15-16H,3-5,9,11,14H2,1-2H3,(H,25,30)
• InChIKey: DPXTVQOMFKKHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490715
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9546564
• LogD (pH = 7.4): 2.954663
• Log P: 2.9546633
• Molar Refractivity: 122.9556 cm^3
• Polarizability: 47.6749 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: 2.6
• LOG S: -6.11
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 8