N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 512895
• Molecular Formular: C21H21N5O5
• Molecular Mass: 423.42194
• Monoisotopic Mass: 423.1542688
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)NCCCOc1cccnc1
• InChI: InChI=1S/C21H21N5O5/c27-20(23-7-2-8-29-17-3-1-6-22-11-17)13-26-12-16(10-24-26)25-21(28)15-4-5-18-19(9-15)31-14-30-18/h1,3-6,9-12H,2,7-8,13-14H2,(H,23,27)(H,25,28)
• InChIKey: LOHHHOQNCRTOOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[1-(2-oxo-2-{[3-(3-pyridinyloxy)propyl]amino}ethyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.474249
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.427403
• LogD (pH = 7.4): 0.49630487
• Log P: 0.49727783
• Molar Refractivity: 122.326 cm^3
• Polarizability: 42.079292 Å^3
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.48
• LOG S: -3.69
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 9